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CHEMBRIDGE-ZINC02855481

 MMsINC code: MMs00727509
Type: Neutral
Formula: C21H14ClN3O3
SMILES:   Clc1ccc(NC(=O)c2cc3OCOc3cc2)cc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H14ClN3O3/c22-15-7-6-13(10-14(15)20-24-16-3-1-2-4-17(16)25-20)23-21(26)12-5-8-18-19(9-12)28-11-27-18/h1-10H,11H2,(H,23,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=100.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.814 g/mol  logS: -7.14962  SlogP: 4.8643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118451  Sterimol/B1: 2.51129  Sterimol/B2: 2.6542  Sterimol/B3: 3.0172
  Sterimol/B4: 9.41566  Sterimol/L: 18.7319 
 
 Surface and Volume Properties
  Accessible surface: 632.405  Positive charged surface: 342.364  Negative charged surface: 290.041  Volume: 340.875
  Hydrophobic surface: 515.273  Hydrophilic surface: 117.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.