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PUBCHEM-ZINC05326893

 MMsINC code: MMs03240482
Type: Neutral
Formula: C17H14N6O
SMILES:   O=C(Nc1ccccc1C#N)Cn1nc(nn1)-c1ccccc1C
InChI:   InChI=1/C17H14N6O/c1-12-6-2-4-8-14(12)17-20-22-23(21-17)11-16(24)19-15-9-5-3-7-13(15)10-18/h2-9H,11H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=98.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.34 g/mol  logS: -4.73641  SlogP: 2.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886918  Sterimol/B1: 2.70287  Sterimol/B2: 3.2985  Sterimol/B3: 4.9317
  Sterimol/B4: 6.72271  Sterimol/L: 16.9777 
 
 Surface and Volume Properties
  Accessible surface: 578.616  Positive charged surface: 311.134  Negative charged surface: 267.482  Volume: 296.75
  Hydrophobic surface: 422.499  Hydrophilic surface: 156.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.