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IBS-ZINC02206345

 MMsINC code: MMs01802594
Type: Neutral
Formula: C21H14ClN3O3
SMILES:   Clc1ccc(cc1NC(=O)c1cc2OCOc2cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H14ClN3O3/c22-14-7-5-12(20-23-15-3-1-2-4-16(15)24-20)9-17(14)25-21(26)13-6-8-18-19(10-13)28-11-27-18/h1-10H,11H2,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=99.634 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: 0.00768443  Sterimol/B1: 2.53576  Sterimol/B2: 2.7981  Sterimol/B3: 3.48658
  Sterimol/B4: 8.97364  Sterimol/L: 18.533 
 
 Surface and Volume Properties
  Accessible surface: 637.033  Positive charged surface: 332.737  Negative charged surface: 304.296  Volume: 342.75
  Hydrophobic surface: 517.531  Hydrophilic surface: 119.502
 
 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.