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ASINEX-ZINC00233177

 MMsINC code: MMs00095203
Type: Neutral
Formula: C13H9N3O2
SMILES:   O=[N+]([O-])c1cc2c([nH]nc2-c2ccccc2)cc1
InChI:   InChI=1/C13H9N3O2/c17-16(18)10-6-7-12-11(8-10)13(15-14-12)9-4-2-1-3-5-9/h1-8H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -4.85301  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273481  Sterimol/B1: 2.63084  Sterimol/B2: 2.74302  Sterimol/B3: 4.30724
  Sterimol/B4: 5.76785  Sterimol/L: 12.7537 
 
 Surface and Volume Properties
  Accessible surface: 436.052  Positive charged surface: 189.066  Negative charged surface: 241.2  Volume: 215
  Hydrophobic surface: 293.637  Hydrophilic surface: 142.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.