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KEYORGANICS-ZINC03884317

 MMsINC code: MMs02114312
Type: Neutral
Formula: C12H12N4
SMILES:   n1n(-c2cccc(C)c2C)c(N)c(c1)C#N
InChI:   InChI=1/C12H12N4/c1-8-4-3-5-11(9(8)2)16-12(14)10(6-13)7-15-16/h3-5,7H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=89.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.55625  SlogP: 1.94302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693362  Sterimol/B1: 2.52257  Sterimol/B2: 3.14121  Sterimol/B3: 3.37285
  Sterimol/B4: 5.59638  Sterimol/L: 13.6144 
 
 Surface and Volume Properties
  Accessible surface: 422.392  Positive charged surface: 251.808  Negative charged surface: 170.585  Volume: 214.25
  Hydrophobic surface: 290.479  Hydrophilic surface: 131.913
 
 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.