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CHEMBRIDGE-ZINC00063793

 MMsINC code: MMs00585409
Type: Neutral
Formula: C9H8N2O3
SMILES:   O=C(N)\C=C/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H8N2O3/c10-9(12)5-4-7-2-1-3-8(6-7)11(13)14/h1-6H,(H2,10,12)/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.174 g/mol  logS: -2.93305  SlogP: 1.0933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0749097  Sterimol/B1: 2.255  Sterimol/B2: 2.53396  Sterimol/B3: 3.39654
  Sterimol/B4: 5.59492  Sterimol/L: 12.2065 
 
 Surface and Volume Properties
  Accessible surface: 365.462  Positive charged surface: 182.102  Negative charged surface: 183.36  Volume: 169.25
  Hydrophobic surface: 193.677  Hydrophilic surface: 171.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.