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PUBCHEM-ZINC06014587

 MMsINC code: MMs03488798
Type: Neutral
Formula: C14H15N3
SMILES:   N(/Nc1ccccc1)=C(/C)\c1cc(N)ccc1
InChI:   InChI=1/C14H15N3/c1-11(12-6-5-7-13(15)10-12)16-17-14-8-3-2-4-9-14/h2-10,17H,15H2,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=84.9787 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: 0.0413833  Sterimol/B1: 2.14606  Sterimol/B2: 2.83176  Sterimol/B3: 3.15788
  Sterimol/B4: 7.1681  Sterimol/L: 14.6373 
 
 Surface and Volume Properties
  Accessible surface: 470.064  Positive charged surface: 286.805  Negative charged surface: 183.259  Volume: 234.875
  Hydrophobic surface: 392.648  Hydrophilic surface: 77.416
 
 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.