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ENAMINE-ZINC03378866

 MMsINC code: MMs01405641
Type: Neutral
Formula: C15H11N5O
SMILES:   O(Cc1ccccc1C#N)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C15H11N5O/c16-9-12-3-1-2-4-13(12)10-21-15-7-5-14(6-8-15)20-11-17-18-19-20/h1-8,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5698 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: 0.00306836  Sterimol/B1: 2.37232  Sterimol/B2: 2.37777  Sterimol/B3: 2.57994
  Sterimol/B4: 7.08792  Sterimol/L: 16.899 
 
 Surface and Volume Properties
  Accessible surface: 507.279  Positive charged surface: 227.666  Negative charged surface: 246.364  Volume: 260.5
  Hydrophobic surface: 386.413  Hydrophilic surface: 120.866
 
 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.