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ASINEX-ZINC00368580

 MMsINC code: MMs00125207
Type: Neutral
Formula: C9H6N2O3
SMILES:   o1cccc1\C=C\C=C(\[N+](=O)[O-])/C#N
InChI:   InChI=1/C9H6N2O3/c10-7-8(11(12)13)3-1-4-9-5-2-6-14-9/h1-6H/b4-1+,8-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.158 g/mol  logS: -3.32528  SlogP: 1.97698  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.79464e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 3.52014
  Sterimol/B4: 4.76039  Sterimol/L: 13.8302 
 
 Surface and Volume Properties
  Accessible surface: 394.062  Positive charged surface: 140.086  Negative charged surface: 253.976  Volume: 171.625
  Hydrophobic surface: 224.602  Hydrophilic surface: 169.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.