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ASINEX-ZINC00081249

 MMsINC code: MMs00071187
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCc2ncccc2)c1C
InChI:   InChI=1/C17H15N3O2/c1-12-15(16(20-22-12)13-7-3-2-4-8-13)17(21)19-11-14-9-5-6-10-18-14/h2-10H,11H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.54861  SlogP: 3.24142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706635  Sterimol/B1: 2.42247  Sterimol/B2: 2.9562  Sterimol/B3: 4.15938
  Sterimol/B4: 9.64737  Sterimol/L: 14.6587 
 
 Surface and Volume Properties
  Accessible surface: 539.28  Positive charged surface: 301.808  Negative charged surface: 237.472  Volume: 282.5
  Hydrophobic surface: 462.563  Hydrophilic surface: 76.717
 
 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.