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MAYBRIDGE-ZINC00155674

 MMsINC code: MMs02142937
Type: Ionized
Formula: C17H12N3O3-
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccccc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H13N3O3/c21-16(12-8-4-5-9-13(12)17(22)23)18-15-10-14(19-20-15)11-6-2-1-3-7-11/h1-10H,(H,22,23)(H2,18,19,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.301 g/mol  logS: -4.7272  SlogP: 1.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820089  Sterimol/B1: 2.58496  Sterimol/B2: 3.0669  Sterimol/B3: 3.53691
  Sterimol/B4: 5.30074  Sterimol/L: 17.7196 
 
 Surface and Volume Properties
  Accessible surface: 528.504  Positive charged surface: 255.373  Negative charged surface: 273.132  Volume: 280.625
  Hydrophobic surface: 373.893  Hydrophilic surface: 154.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02142936
MAYBRIDGE-ZINC00155674