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ENAMINE-ZINC02647164

 MMsINC code: MMs01272952
Type: Neutral
Formula: C15H11N5O
SMILES:   O(Cc1ccc(cc1)C#N)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C15H11N5O/c16-9-12-1-3-13(4-2-12)10-21-15-7-5-14(6-8-15)20-11-17-18-19-20/h1-8,11H,10H2

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Potential Energy
Epot(MMFF94)=75.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.287 g/mol  logS: -3.22254  SlogP: 2.37938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447225  Sterimol/B1: 2.42835  Sterimol/B2: 3.18598  Sterimol/B3: 4.31656
  Sterimol/B4: 4.83159  Sterimol/L: 18.8159 
 
 Surface and Volume Properties
  Accessible surface: 511.465  Positive charged surface: 236.583  Negative charged surface: 240.539  Volume: 259.75
  Hydrophobic surface: 377.355  Hydrophilic surface: 134.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.