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ENAMINE-ZINC06079136

 MMsINC code: MMs01653055
Type: Neutral
Formula: C20H13N5O
SMILES:   O(c1ccc(cc1)-c1ccc(cc1)C#N)c1nnnn1-c1ccccc1
InChI:   InChI=1/C20H13N5O/c21-14-15-6-8-16(9-7-15)17-10-12-19(13-11-17)26-20-22-23-24-25(20)18-4-2-1-3-5-18/h1-13H

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Potential Energy
Epot(MMFF94)=141.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.358 g/mol  logS: -6.21509  SlogP: 3.99328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923072  Sterimol/B1: 2.68625  Sterimol/B2: 2.71227  Sterimol/B3: 2.77354
  Sterimol/B4: 6.56564  Sterimol/L: 20.5163 
 
 Surface and Volume Properties
  Accessible surface: 589.518  Positive charged surface: 248.772  Negative charged surface: 296.291  Volume: 317.625
  Hydrophobic surface: 466.709  Hydrophilic surface: 122.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.