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PUBCHEM-ZINC05286416

 MMsINC code: MMs03233625
Type: Neutral
Formula: C9H7N3O2
SMILES:   O=[N+]([O-])c1cn[nH]c1-c1ccccc1
InChI:   InChI=1/C9H7N3O2/c13-12(14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -3.00633  SlogP: 1.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649431  Sterimol/B1: 2.70703  Sterimol/B2: 2.70809  Sterimol/B3: 3.9464
  Sterimol/B4: 4.05964  Sterimol/L: 11.3973 
 
 Surface and Volume Properties
  Accessible surface: 361.563  Positive charged surface: 184.025  Negative charged surface: 177.539  Volume: 165.625
  Hydrophobic surface: 232.381  Hydrophilic surface: 129.182
 
 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.