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KEYORGANICS-ZINC01392913

 MMsINC code: MMs02101031
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1cc2c([nH]nc2)cc1C
InChI:   InChI=1/C8H7N3O2/c1-5-2-7-6(4-9-10-7)3-8(5)11(12)13/h2-4H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.6183  SlogP: 1.77952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234809  Sterimol/B1: 2.374  Sterimol/B2: 2.50434  Sterimol/B3: 2.69517
  Sterimol/B4: 5.71875  Sterimol/L: 10.4262 
 
 Surface and Volume Properties
  Accessible surface: 341.781  Positive charged surface: 173.754  Negative charged surface: 162.188  Volume: 152.25
  Hydrophobic surface: 207.463  Hydrophilic surface: 134.318
 
 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.