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KEYORGANICS-ZINC01403891

 MMsINC code: MMs02108378
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1ccc2[nH]ncc2c1C
InChI:   InChI=1/C8H7N3O2/c1-5-6-4-9-10-7(6)2-3-8(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)=57.9855 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: 0.0281476  Sterimol/B1: 2.38709  Sterimol/B2: 2.40589  Sterimol/B3: 2.50231
  Sterimol/B4: 6.09658  Sterimol/L: 10.0794 
 
 Surface and Volume Properties
  Accessible surface: 337.205  Positive charged surface: 168.365  Negative charged surface: 163.462  Volume: 152.375
  Hydrophobic surface: 203.97  Hydrophilic surface: 133.235
 
 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.