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KEYORGANICS-ZINC03047150

 MMsINC code: MMs02111515
Type: Neutral
Formula: C22H14ClN3O
SMILES:   Clc1ccc(cc1)-c1onc2c1cc(cc2)-c1n(ncc1)-c1ccccc1
InChI:   InChI=1/C22H14ClN3O/c23-17-9-6-15(7-10-17)22-19-14-16(8-11-20(19)25-27-22)21-12-13-24-26(21)18-4-2-1-3-5-18/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.827 g/mol  logS: -7.55647  SlogP: 6.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057681  Sterimol/B1: 2.74304  Sterimol/B2: 3.86174  Sterimol/B3: 3.87205
  Sterimol/B4: 7.54606  Sterimol/L: 17.8565 
 
 Surface and Volume Properties
  Accessible surface: 604.725  Positive charged surface: 284.456  Negative charged surface: 315.296  Volume: 339.5
  Hydrophobic surface: 546.221  Hydrophilic surface: 58.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.