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IBS-ZINC02365774

 MMsINC code: MMs01844592
Type: Neutral
Formula: C20H14ClN3O3
SMILES:   Clc1ccc(cc1)\C=C\1/Oc2c(ccc(O)c2CN(CC#N)CC#N)C/1=O
InChI:   InChI=1/C20H14ClN3O3/c21-14-3-1-13(2-4-14)11-18-19(26)15-5-6-17(25)16(20(15)27-18)12-24(9-7-22)10-8-23/h1-6,11,25H,9-10,12H2/b18-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.803 g/mol  logS: -5.54702  SlogP: 3.77737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111943  Sterimol/B1: 3.00464  Sterimol/B2: 5.65065  Sterimol/B3: 5.66632
  Sterimol/B4: 6.50494  Sterimol/L: 14.0237 
 
 Surface and Volume Properties
  Accessible surface: 596.152  Positive charged surface: 293.736  Negative charged surface: 302.416  Volume: 340
  Hydrophobic surface: 366.206  Hydrophilic surface: 229.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.