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CHEMDIV-ZINC05128565

MMsINC code: MMs00990396

Type: Neutral
Formula: C20H14ClN3O3
SMILES:   Clc1ccc(NC(=O)c2ccc(OC)cc2)cc1-c1oc2cccnc2n1
InChI:   InChI=1/C20H14ClN3O3/c1-26-14-7-4-12(5-8-14)19(25)23-13-6-9-16(21)15(11-13)20-24-18-17(27-20)3-2-10-22-18/h2-11H,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.24 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: 0.0146442  Sterimol/B1: 2.50366  Sterimol/B2: 3.76752  Sterimol/B3: 4.58325
  Sterimol/B4: 7.14266  Sterimol/L: 20.0176 
 
 Surface and Volume Properties
  Accessible surface: 622.411  Positive charged surface: 365.288  Negative charged surface: 257.122  Volume: 334
  Hydrophobic surface: 516.666  Hydrophilic surface: 105.745
 
 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.