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IBS-ZINC05210395

 MMsINC code: MMs01931630
Type: Neutral
Formula: C18H17ClN4O3
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCC(=O)NN)cc1O
InChI:   InChI=1/C18H17ClN4O3/c1-10-17(11-2-4-12(19)5-3-11)18(23-22-10)14-7-6-13(8-15(14)24)26-9-16(25)21-20/h2-8,24H,9,20H2,1H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=123.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.812 g/mol  logS: -5.63708  SlogP: 2.77982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672774  Sterimol/B1: 2.81622  Sterimol/B2: 4.6473  Sterimol/B3: 5.02797
  Sterimol/B4: 7.40958  Sterimol/L: 17.5425 
 
 Surface and Volume Properties
  Accessible surface: 619.031  Positive charged surface: 355.159  Negative charged surface: 263.873  Volume: 330.625
  Hydrophobic surface: 370.324  Hydrophilic surface: 248.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.