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CHEMDIV-ZINC05034272

 MMsINC code: MMs00981121
Type: Neutral
Formula: C19H14ClN3O3
SMILES:   Clc1ccccc1CNC(=O)Cn1ncc2c1-c1c(OC2=O)cccc1
InChI:   InChI=1/C19H14ClN3O3/c20-15-7-3-1-5-12(15)9-21-17(24)11-23-18-13-6-2-4-8-16(13)26-19(25)14(18)10-22-23/h1-8,10H,9,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.792 g/mol  logS: -5.66517  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356235  Sterimol/B1: 3.04454  Sterimol/B2: 3.30303  Sterimol/B3: 4.17218
  Sterimol/B4: 7.04807  Sterimol/L: 16.6157 
 
 Surface and Volume Properties
  Accessible surface: 599.567  Positive charged surface: 312.558  Negative charged surface: 287.008  Volume: 323.25
  Hydrophobic surface: 470.378  Hydrophilic surface: 129.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.