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CHEMDIV-ZINC05046796

 MMsINC code: MMs00983017
Type: Neutral
Formula: C20H14ClN3O3
SMILES:   Clc1ccc(NC(=O)c2cc(OC)ccc2)cc1-c1oc2cccnc2n1
InChI:   InChI=1/C20H14ClN3O3/c1-26-14-5-2-4-12(10-14)19(25)23-13-7-8-16(21)15(11-13)20-24-18-17(27-20)6-3-9-22-18/h2-11H,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.803 g/mol  logS: -7.90669  SlogP: 4.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129005  Sterimol/B1: 2.24535  Sterimol/B2: 3.21579  Sterimol/B3: 3.38803
  Sterimol/B4: 8.92105  Sterimol/L: 18.3514 
 
 Surface and Volume Properties
  Accessible surface: 625.889  Positive charged surface: 366.175  Negative charged surface: 259.714  Volume: 336.125
  Hydrophobic surface: 520.824  Hydrophilic surface: 105.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.