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ASINEX-ZINC00344131

 MMsINC code: MMs00121560
Type: Neutral
Formula: C16H14N4
SMILES:   n1nc(-c2ccccc2)c(N)c(N)c1-c1ccccc1
InChI:   InChI=1/C16H14N4/c17-13-14(18)16(12-9-5-2-6-10-12)20-19-15(13)11-7-3-1-4-8-11/h1-10H,(H2,18,19)(H2,17,20)

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Potential Energy
Epot(MMFF94)=136.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -4.35168  SlogP: 2.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468397  Sterimol/B1: 2.96551  Sterimol/B2: 2.97553  Sterimol/B3: 3.01955
  Sterimol/B4: 4.75923  Sterimol/L: 16.3298 
 
 Surface and Volume Properties
  Accessible surface: 493.412  Positive charged surface: 277.752  Negative charged surface: 209.324  Volume: 261.25
  Hydrophobic surface: 376.143  Hydrophilic surface: 117.269
 
 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.