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CHEMBRIDGE-ZINC00197392

 MMsINC code: MMs00594880
Type: Neutral
Formula: C17H15N3O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/c1ccc(N(C(=O)C)C)cc1
InChI:   InChI=1/C17H15N3O2/c1-11(21)20(2)13-9-7-12(8-10-13)18-16-14-5-3-4-6-15(14)19-17(16)22/h3-10H,1-2H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.06281  SlogP: 2.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678208  Sterimol/B1: 2.91032  Sterimol/B2: 3.54519  Sterimol/B3: 3.79758
  Sterimol/B4: 6.14871  Sterimol/L: 14.4523 
 
 Surface and Volume Properties
  Accessible surface: 516.825  Positive charged surface: 313.434  Negative charged surface: 203.391  Volume: 274.875
  Hydrophobic surface: 381.273  Hydrophilic surface: 135.552
 
 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.