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MAYBRIDGE-ZINC04322425

 MMsINC code: MMs02165564
Type: Neutral
Formula: C19H14ClN3O5
SMILES:   Clc1ccccc1-c1noc(C)c1C(O\N=C(/N)\c1cc2OCOc2cc1)=O
InChI:   InChI=1/C19H14ClN3O5/c1-10-16(17(22-27-10)12-4-2-3-5-13(12)20)19(24)28-23-18(21)11-6-7-14-15(8-11)26-9-25-14/h2-8H,9H2,1H3,(H2,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.79 g/mol  logS: -5.97254  SlogP: 3.50942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985378  Sterimol/B1: 2.19108  Sterimol/B2: 4.0597  Sterimol/B3: 4.511
  Sterimol/B4: 10.3644  Sterimol/L: 16.9095 
 
 Surface and Volume Properties
  Accessible surface: 648.025  Positive charged surface: 332.405  Negative charged surface: 315.62  Volume: 340.875
  Hydrophobic surface: 483.401  Hydrophilic surface: 164.624
 
 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.