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NCID-ZINC01703494

 MMsINC code: MMs02332526
Type: Ionized
Formula: C17H19N4O4-
SMILES:   O=C(NC(C(C)C)C(=O)NC(C(=O)[O-])C)c1nc2c(nc1)cccc2
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(16(23)19-10(3)17(24)25)21-15(22)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/p-1/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -2.46995  SlogP: -0.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102381  Sterimol/B1: 2.17239  Sterimol/B2: 3.91198  Sterimol/B3: 6.18382
  Sterimol/B4: 6.75671  Sterimol/L: 17.594 
 
 Surface and Volume Properties
  Accessible surface: 600.514  Positive charged surface: 354.365  Negative charged surface: 246.148  Volume: 320.5
  Hydrophobic surface: 368.916  Hydrophilic surface: 231.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02332525
NCID-ZINC01703494