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PUBCHEM-ZINC00333268

 MMsINC code: MMs02657090
Type: Neutral
Formula: C10H7N3O3
SMILES:   O=Cc1cn(nc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H7N3O3/c14-7-8-5-11-12(6-8)9-2-1-3-10(4-9)13(15)16/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.184 g/mol  logS: -2.33513  SlogP: 1.593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000419927  Sterimol/B1: 2.13213  Sterimol/B2: 2.18085  Sterimol/B3: 2.5315
  Sterimol/B4: 6.32744  Sterimol/L: 13.9643 
 
 Surface and Volume Properties
  Accessible surface: 404.029  Positive charged surface: 181.686  Negative charged surface: 222.343  Volume: 186.875
  Hydrophobic surface: 224.151  Hydrophilic surface: 179.878
 
 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.