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ASINEX-ZINC02484459

 MMsINC code: MMs00272951
Type: Neutral
Formula: C13H12N4
SMILES:   n12nc(cc1N=C(C=C2N)C)-c1ccccc1
InChI:   InChI=1/C13H12N4/c1-9-7-12(14)17-13(15-9)8-11(16-17)10-5-3-2-4-6-10/h2-8H,14H2,1H3

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Potential Energy
Epot(MMFF94)=79.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -3.3519  SlogP: 2.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421347  Sterimol/B1: 2.1025  Sterimol/B2: 2.43788  Sterimol/B3: 2.5121
  Sterimol/B4: 6.14239  Sterimol/L: 14.8226 
 
 Surface and Volume Properties
  Accessible surface: 453.442  Positive charged surface: 260.426  Negative charged surface: 193.016  Volume: 220.5
  Hydrophobic surface: 357.119  Hydrophilic surface: 96.323
 
 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.