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PUBCHEM-ZINC05283222

 MMsINC code: MMs03231607
Type: Neutral
Formula: C16H15N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)C=C
InChI:   InChI=1/C16H15N3/c1-2-14(12-13-8-4-3-5-9-13)19-16-11-7-6-10-15(16)17-18-19/h2-11,14H,1,12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -3.37627  SlogP: 3.49657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104497  Sterimol/B1: 2.10296  Sterimol/B2: 2.73894  Sterimol/B3: 5.48281
  Sterimol/B4: 5.79162  Sterimol/L: 14.8223 
 
 Surface and Volume Properties
  Accessible surface: 485.981  Positive charged surface: 255.867  Negative charged surface: 230.114  Volume: 258
  Hydrophobic surface: 403.709  Hydrophilic surface: 82.272
 
 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.