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IBS-ZINC02329548

 MMsINC code: MMs01834000
Type: Neutral
Formula: C20H14ClN3O3
SMILES:   Clc1cc(ccc1)\C=C\1/Oc2c(ccc(O)c2CN(CC#N)CC#N)C/1=O
InChI:   InChI=1/C20H14ClN3O3/c21-14-3-1-2-13(10-14)11-18-19(26)15-4-5-17(25)16(20(15)27-18)12-24(8-6-22)9-7-23/h1-5,10-11,25H,8-9,12H2/b18-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.368 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: 0.109461  Sterimol/B1: 2.61703  Sterimol/B2: 4.40659  Sterimol/B3: 6.02841
  Sterimol/B4: 7.70266  Sterimol/L: 15.2123 
 
 Surface and Volume Properties
  Accessible surface: 595.612  Positive charged surface: 291.803  Negative charged surface: 303.809  Volume: 339.125
  Hydrophobic surface: 365.973  Hydrophilic surface: 229.639
 
 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.