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NCID-ZINC01621962

 MMsINC code: MMs02269783
Type: Neutral
Formula: C8H5N3O2
SMILES:   O=[N+]([O-])c1nnc2c(c1)cccc2
InChI:   InChI=1/C8H5N3O2/c12-11(13)8-5-6-3-1-2-4-7(6)9-10-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.147 g/mol  logS: -3.06773  SlogP: 1.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.23302e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 2.92486
  Sterimol/B4: 4.84757  Sterimol/L: 11.5286 
 
 Surface and Volume Properties
  Accessible surface: 335.296  Positive charged surface: 119.847  Negative charged surface: 209.913  Volume: 146.5
  Hydrophobic surface: 191.734  Hydrophilic surface: 143.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.