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PUBCHEM-ZINC00280237

 MMsINC code: MMs02649942
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C17H14ClN3O/c1-11-2-4-12(5-3-11)15-10-16(21-20-15)19-17(22)13-6-8-14(18)9-7-13/h2-10H,1H3,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -5.70556  SlogP: 4.29082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0020509  Sterimol/B1: 2.10322  Sterimol/B2: 2.51234  Sterimol/B3: 3.1241
  Sterimol/B4: 6.10715  Sterimol/L: 19.3718 
 
 Surface and Volume Properties
  Accessible surface: 558.281  Positive charged surface: 265.631  Negative charged surface: 292.65  Volume: 287.75
  Hydrophobic surface: 459.177  Hydrophilic surface: 99.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.