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IBS-ZINC02329546

 MMsINC code: MMs01833999
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)=127.319 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: 0.086672  Sterimol/B1: 3.68955  Sterimol/B2: 4.38142  Sterimol/B3: 4.97386
  Sterimol/B4: 5.59073  Sterimol/L: 17.5117 
 
 Surface and Volume Properties
  Accessible surface: 612.609  Positive charged surface: 323.615  Negative charged surface: 288.994  Volume: 338.875
  Hydrophobic surface: 402.103  Hydrophilic surface: 210.506
 
 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.