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SIAL-ZINC04520983

 MMsINC code: MMs03916488
Type: Neutral
Formula: C14H15N3
SMILES:   N(/Nc1ccccc1)=C(\C)/c1ccccc1N
InChI:   InChI=1/C14H15N3/c1-11(13-9-5-6-10-14(13)15)16-17-12-7-3-2-4-8-12/h2-10,17H,15H2,1H3/b16-11+

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Potential Energy
Epot(MMFF94)=89.8197 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: 0.0794658  Sterimol/B1: 2.0106  Sterimol/B2: 2.57302  Sterimol/B3: 4.38284
  Sterimol/B4: 6.41551  Sterimol/L: 14.4402 
 
 Surface and Volume Properties
  Accessible surface: 481.502  Positive charged surface: 285.294  Negative charged surface: 196.208  Volume: 235.125
  Hydrophobic surface: 418.759  Hydrophilic surface: 62.743
 
 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.