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PUBCHEM-ZINC05336490

 MMsINC code: MMs03243610
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ncccc1
InChI:   InChI=1/C16H12ClN3O2/c1-10-14(16(21)19-13-8-4-5-9-18-13)15(20-22-10)11-6-2-3-7-12(11)17/h2-9H,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.4972  SlogP: 3.95072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164898  Sterimol/B1: 2.367  Sterimol/B2: 3.4979  Sterimol/B3: 4.3317
  Sterimol/B4: 9.84369  Sterimol/L: 13.0663 
 
 Surface and Volume Properties
  Accessible surface: 537.737  Positive charged surface: 269.939  Negative charged surface: 267.798  Volume: 279.5
  Hydrophobic surface: 476.367  Hydrophilic surface: 61.37
 
 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.