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ASINEX-ZINC00916032

 MMsINC code: MMs00218485
Type: Neutral
Formula: C14H11N5
SMILES:   n12nc(cc1N=CC(C#N)=C2N)-c1ccc(cc1)C
InChI:   InChI=1/C14H11N5/c1-9-2-4-10(5-3-9)12-6-13-17-8-11(7-15)14(16)19(13)18-12/h2-6,8H,16H2,1H3

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Potential Energy
Epot(MMFF94)=83.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.277 g/mol  logS: -3.90662  SlogP: 2.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00346631  Sterimol/B1: 2.10285  Sterimol/B2: 2.51219  Sterimol/B3: 3.66713
  Sterimol/B4: 4.32374  Sterimol/L: 16.5419 
 
 Surface and Volume Properties
  Accessible surface: 477.192  Positive charged surface: 269.412  Negative charged surface: 207.781  Volume: 237.25
  Hydrophobic surface: 295.655  Hydrophilic surface: 181.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.