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ASINEX-ZINC04171721

 MMsINC code: MMs00315079
Type: Neutral
Formula: C17H15N3O
SMILES:   Oc1ccccc1-c1nnc(n1C)\C=C\c1ccccc1
InChI:   InChI=1/C17H15N3O/c1-20-16(12-11-13-7-3-2-4-8-13)18-19-17(20)14-9-5-6-10-15(14)21/h2-12,21H,1H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.2802  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231989  Sterimol/B1: 2.2021  Sterimol/B2: 2.73232  Sterimol/B3: 3.30525
  Sterimol/B4: 5.73727  Sterimol/L: 17.7579 
 
 Surface and Volume Properties
  Accessible surface: 526.657  Positive charged surface: 299.639  Negative charged surface: 227.018  Volume: 275.5
  Hydrophobic surface: 448.949  Hydrophilic surface: 77.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.