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ENAMINE-ZINC00420442

 MMsINC code: MMs01230320
Type: Neutral
Formula: C15H11N5O
SMILES:   O(Cc1ccc(cc1)C#N)c1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C15H11N5O/c16-9-12-4-6-13(7-5-12)10-21-15-3-1-2-14(8-15)20-11-17-18-19-20/h1-8,11H,10H2

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Potential Energy
Epot(MMFF94)=74.7685 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: 0.0499792  Sterimol/B1: 2.53437  Sterimol/B2: 3.59561  Sterimol/B3: 3.66356
  Sterimol/B4: 6.97544  Sterimol/L: 17.5626 
 
 Surface and Volume Properties
  Accessible surface: 517.839  Positive charged surface: 242.362  Negative charged surface: 242.171  Volume: 261.5
  Hydrophobic surface: 380.301  Hydrophilic surface: 137.538
 
 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.