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ENAMINE-ZINC04366996

 MMsINC code: MMs01538966
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/b16-15+

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Potential Energy
Epot(MMFF94)=62.758 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: 3.27503e-07  Sterimol/B1: 2.09823  Sterimol/B2: 2.1013  Sterimol/B3: 2.68475
  Sterimol/B4: 5.12121  Sterimol/L: 15.6351 
 
 Surface and Volume Properties
  Accessible surface: 445.899  Positive charged surface: 274.389  Negative charged surface: 171.51  Volume: 212.125
  Hydrophobic surface: 323.062  Hydrophilic surface: 122.837
 
 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: no related molecules available.