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CHEMBRIDGE-ZINC00188440

 MMsINC code: MMs00594155
Type: Neutral
Formula: C10H7N3O3
SMILES:   O=C(N)\C(=C\c1cc([N+](=O)[O-])ccc1)\C#N
InChI:   InChI=1/C10H7N3O3/c11-6-8(10(12)14)4-7-2-1-3-9(5-7)13(15)16/h1-5H,(H2,12,14)/b8-4+

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Potential Energy
Epot(MMFF94)=59.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.184 g/mol  logS: -3.32001  SlogP: 0.987084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221769  Sterimol/B1: 2.15658  Sterimol/B2: 2.55128  Sterimol/B3: 3.39864
  Sterimol/B4: 5.93305  Sterimol/L: 13.5507 
 
 Surface and Volume Properties
  Accessible surface: 398.938  Positive charged surface: 172.303  Negative charged surface: 226.634  Volume: 185.375
  Hydrophobic surface: 157.623  Hydrophilic surface: 241.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.