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SIAL-ZINC04556819

 MMsINC code: MMs03922781
Type: Ionized
Formula: C14H17N5O8P-
SMILES:   P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)NC(=O)CCC)C2O)CO1)(=O)[O-]
InChI:   InChI=1/C14H18N5O8P/c1-2-3-7(20)16-14-17-11-8(12(22)18-14)15-5-19(11)13-9(21)10-6(26-13)4-25-28(23,24)27-10/h5-6,9-10,13,21H,2-4H2,1H3,(H,23,24)(H2,16,17,18,20,22)/p-1/t6-,9+,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.48186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.291 g/mol  logS: -2.22699  SlogP: -2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426712  Sterimol/B1: 3.42684  Sterimol/B2: 3.65745  Sterimol/B3: 3.75599
  Sterimol/B4: 9.79786  Sterimol/L: 15.5115 
 
 Surface and Volume Properties
  Accessible surface: 605.84  Positive charged surface: 375.361  Negative charged surface: 230.479  Volume: 323.125
  Hydrophobic surface: 293.919  Hydrophilic surface: 311.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03922780
SIAL-ZINC04556819