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ACROSORGANICS-ZINC04272010

 MMsINC code: MMs00017756
Type: Neutral
Formula: C12H12N4
SMILES:   N(=Nc1ccc(N)cc1)c1ccc(N)cc1
InChI:   InChI=1/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2

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Potential Energy
Epot(MMFF94)=64.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.71944  SlogP: 3.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217275  Sterimol/B1: 2.50939  Sterimol/B2: 3.30403  Sterimol/B3: 4.87996
  Sterimol/B4: 5.14334  Sterimol/L: 11.933 
 
 Surface and Volume Properties
  Accessible surface: 434.849  Positive charged surface: 270.916  Negative charged surface: 163.932  Volume: 211.625
  Hydrophobic surface: 308.376  Hydrophilic surface: 126.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00017757
ACROSORGANICS-ZINC04272010