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ASINEX-ZINC00129311

 MMsINC code: MMs00079919
Type: Neutral
Formula: C14H12N4
SMILES:   N1NC(=NN=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H12N4/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=105.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -4.0337  SlogP: 1.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330654  Sterimol/B1: 2.20737  Sterimol/B2: 2.29805  Sterimol/B3: 3.61664
  Sterimol/B4: 3.61932  Sterimol/L: 16.3694 
 
 Surface and Volume Properties
  Accessible surface: 468.146  Positive charged surface: 248.661  Negative charged surface: 219.485  Volume: 232.375
  Hydrophobic surface: 376.205  Hydrophilic surface: 91.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.