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ENAMINE-ZINC06588707

 MMsINC code: MMs01679719
Type: Neutral
Formula: C14H8N6
SMILES:   n1n(cc(C#N)c1NC=C(C#N)C#N)-c1ccccc1
InChI:   InChI=1/C14H8N6/c15-6-11(7-16)9-18-14-12(8-17)10-20(19-14)13-4-2-1-3-5-13/h1-5,9-10H,(H,18,19)

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Potential Energy
Epot(MMFF94)=46.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.26 g/mol  logS: -3.03434  SlogP: 2.08695  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37616e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09929  Sterimol/B3: 4.45273
  Sterimol/B4: 7.33191  Sterimol/L: 15.2662 
 
 Surface and Volume Properties
  Accessible surface: 504.927  Positive charged surface: 219.679  Negative charged surface: 285.248  Volume: 246.375
  Hydrophobic surface: 235.568  Hydrophilic surface: 269.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.