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PUBCHEM-ZINC00341725

 MMsINC code: MMs02659374
Type: Neutral
Formula: C10H10N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C(C#N)(C)C
InChI:   InChI=1/C10H10N2O2/c1-10(2,7-11)8-3-5-9(6-4-8)12(13)14/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.99105  SlogP: 2.39598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111978  Sterimol/B1: 2.29692  Sterimol/B2: 3.55901  Sterimol/B3: 4.20911
  Sterimol/B4: 4.99745  Sterimol/L: 11.3175 
 
 Surface and Volume Properties
  Accessible surface: 380.11  Positive charged surface: 165.219  Negative charged surface: 214.89  Volume: 179.75
  Hydrophobic surface: 204.055  Hydrophilic surface: 176.055
 
 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.