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PUBCHEM-ZINC00478268

 MMsINC code: MMs02688818
Type: Neutral
Formula: C12H12N4
SMILES:   n1n(c(N)c(C#N)c1CC)-c1ccccc1
InChI:   InChI=1/C12H12N4/c1-2-11-10(8-13)12(14)16(15-11)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3

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Potential Energy
Epot(MMFF94)=74.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.43702  SlogP: 1.88855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066873  Sterimol/B1: 2.09715  Sterimol/B2: 2.73555  Sterimol/B3: 3.73178
  Sterimol/B4: 5.98342  Sterimol/L: 13.1501 
 
 Surface and Volume Properties
  Accessible surface: 439.585  Positive charged surface: 250.921  Negative charged surface: 188.664  Volume: 212.375
  Hydrophobic surface: 298.622  Hydrophilic surface: 140.963
 
 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.