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NCID-ZINC01576390

 MMsINC code: MMs02234952
Type: Ionized
Formula: C21H22N6O7-2
SMILES:   O=C1NC(=NC2=C1NC(CC2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(
=O)[O-])N
InChI:   InChI=1/C21H24N6O7/c22-21-25-14-6-3-12(23-17(14)19(32)26-21)9-27(10-28)13-4-1-11(2-5-13)18(31)24-15(20(33)34)7-8-16(29)30/h1-2,4-5,10,12,15,23H,3,6-9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,25,26,32)/p-2/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.442 g/mol  logS: -3.50675  SlogP: -3.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994202  Sterimol/B1: 2.61321  Sterimol/B2: 3.12135  Sterimol/B3: 5.89681
  Sterimol/B4: 10.3042  Sterimol/L: 15.9465 
 
 Surface and Volume Properties
  Accessible surface: 724.408  Positive charged surface: 423.05  Negative charged surface: 301.358  Volume: 408.25
  Hydrophobic surface: 298.591  Hydrophilic surface: 425.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02234951
NCID-ZINC01576390