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ACROSORGANICS-ZINC01639566

 MMsINC code: MMs00010041
Type: Neutral
Formula: C9H10N2
SMILES:   N(CCC#N)c1ccccc1
InChI:   InChI=1/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.44063  SlogP: 2.01218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206495  Sterimol/B1: 2.37433  Sterimol/B2: 2.37642  Sterimol/B3: 3.47665
  Sterimol/B4: 4.30325  Sterimol/L: 12.7834 
 
 Surface and Volume Properties
  Accessible surface: 361.485  Positive charged surface: 218.109  Negative charged surface: 143.376  Volume: 157.625
  Hydrophobic surface: 261.462  Hydrophilic surface: 100.023
 
 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.