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ENAMINE-ZINC03074305

 MMsINC code: MMs01289720
Type: Neutral
Formula: C14H14N4
SMILES:   n12nc(Nc3ccccc3)cc1N=C(C=C2C)C
InChI:   InChI=1/C14H14N4/c1-10-8-11(2)18-14(15-10)9-13(17-18)16-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=64.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -3.14834  SlogP: 3.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195594  Sterimol/B1: 2.59803  Sterimol/B2: 2.83162  Sterimol/B3: 3.86031
  Sterimol/B4: 5.43263  Sterimol/L: 15.0435 
 
 Surface and Volume Properties
  Accessible surface: 482.389  Positive charged surface: 279.951  Negative charged surface: 202.438  Volume: 238.75
  Hydrophobic surface: 428.214  Hydrophilic surface: 54.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.