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NCID-ZINC05011034

 MMsINC code: MMs02427600
Type: Neutral
Formula: C14H15N3
SMILES:   N(/Nc1cc(N)ccc1)=C(/C)\c1ccccc1
InChI:   InChI=1/C14H15N3/c1-11(12-6-3-2-4-7-12)16-17-14-9-5-8-13(15)10-14/h2-10,17H,15H2,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=86.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.295 g/mol  logS: -3.03395  SlogP: 3.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336476  Sterimol/B1: 2.26251  Sterimol/B2: 2.79215  Sterimol/B3: 2.86854
  Sterimol/B4: 7.45115  Sterimol/L: 13.7005 
 
 Surface and Volume Properties
  Accessible surface: 471.453  Positive charged surface: 288.433  Negative charged surface: 183.02  Volume: 234.75
  Hydrophobic surface: 393.397  Hydrophilic surface: 78.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.