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SIAL-ZINC04530136

 MMsINC code: MMs03917442
Type: Neutral
Formula: C9H10N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C/CN
InChI:   InChI=1/C9H10N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H,6,10H2/b4-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -2.34585  SlogP: 1.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128357  Sterimol/B1: 2.47259  Sterimol/B2: 2.55282  Sterimol/B3: 3.84997
  Sterimol/B4: 5.52324  Sterimol/L: 11.7755 
 
 Surface and Volume Properties
  Accessible surface: 370.034  Positive charged surface: 196.97  Negative charged surface: 173.064  Volume: 168.875
  Hydrophobic surface: 205.373  Hydrophilic surface: 164.661
 
 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


MMs03917443
SIAL-ZINC04530136