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ASINEX-ZINC00050032

 MMsINC code: MMs00064838
Type: Neutral
Formula: C12H12N4
SMILES:   n1n(Cc2ccccc2)c(N)c(C#N)c1C
InChI:   InChI=1/C12H12N4/c1-9-11(7-13)12(14)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3

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Potential Energy
Epot(MMFF94)=59.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.17929  SlogP: 1.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139431  Sterimol/B1: 2.47129  Sterimol/B2: 3.14649  Sterimol/B3: 4.29498
  Sterimol/B4: 6.17719  Sterimol/L: 12.3402 
 
 Surface and Volume Properties
  Accessible surface: 435.962  Positive charged surface: 252.725  Negative charged surface: 183.237  Volume: 214.25
  Hydrophobic surface: 303.946  Hydrophilic surface: 132.016
 
 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.