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NCID-ZINC01610421

 MMsINC code: MMs02261239
Type: Neutral
Formula: C10H10N2
SMILES:   N(=C(/C#N)\c1ccccc1)/CC
InChI:   InChI=1/C10H10N2/c1-2-12-10(8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.48914  SlogP: 2.01918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406796  Sterimol/B1: 2.41973  Sterimol/B2: 3.34743  Sterimol/B3: 3.59484
  Sterimol/B4: 5.57858  Sterimol/L: 12.2617 
 
 Surface and Volume Properties
  Accessible surface: 374.758  Positive charged surface: 216.796  Negative charged surface: 157.962  Volume: 170.625
  Hydrophobic surface: 281.824  Hydrophilic surface: 92.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.