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ENAMINE-ZINC04925393

 MMsINC code: MMs01565052
Type: Neutral
Formula: C16H15N3
SMILES:   N(/Nc1ccc(cc1)C)=C(/C)\c1ccc(cc1)C#N
InChI:   InChI=1/C16H15N3/c1-12-3-9-16(10-4-12)19-18-13(2)15-7-5-14(11-17)6-8-15/h3-10,19H,1-2H3/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.13792  SlogP: 3.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0057826  Sterimol/B1: 2.51229  Sterimol/B2: 2.51754  Sterimol/B3: 3.34099
  Sterimol/B4: 5.82306  Sterimol/L: 17.2351 
 
 Surface and Volume Properties
  Accessible surface: 514.201  Positive charged surface: 277.171  Negative charged surface: 237.03  Volume: 264
  Hydrophobic surface: 413.394  Hydrophilic surface: 100.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.