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PUBCHEM-ZINC05368249

 MMsINC code: MMs03249422
Type: Neutral
Formula: C15H15N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)C
InChI:   InChI=1/C15H15N3/c1-12(11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)16-17-18/h2-10,12H,11H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.20725  SlogP: 3.33047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633194  Sterimol/B1: 2.36689  Sterimol/B2: 2.49305  Sterimol/B3: 4.49149
  Sterimol/B4: 5.86839  Sterimol/L: 14.8191 
 
 Surface and Volume Properties
  Accessible surface: 466.564  Positive charged surface: 247.937  Negative charged surface: 218.627  Volume: 244.625
  Hydrophobic surface: 395.013  Hydrophilic surface: 71.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.