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ASINEX-ZINC00874191

 MMsINC code: MMs00203092
Type: Neutral
Formula: C12H12N4
SMILES:   [nH]1nc(N)c2cc3cc(C)c(cc3nc12)C
InChI:   InChI=1/C12H12N4/c1-6-3-8-5-9-11(13)15-16-12(9)14-10(8)4-7(6)2/h3-5H,1-2H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=52.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -4.47318  SlogP: 2.31014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110873  Sterimol/B1: 2.1017  Sterimol/B2: 2.41235  Sterimol/B3: 2.51189
  Sterimol/B4: 5.89168  Sterimol/L: 12.9139 
 
 Surface and Volume Properties
  Accessible surface: 415.3  Positive charged surface: 259.227  Negative charged surface: 144.849  Volume: 204.875
  Hydrophobic surface: 256.778  Hydrophilic surface: 158.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.