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IBS-ZINC05163592

 MMsINC code: MMs01926243
Type: Neutral
Formula: C18H17ClN6O4
SMILES:   Clc1ccc(Nc2nc(Nc3cc(OC)ccc3OC)c([N+](=O)[O-])c(n2)N)cc1
InChI:   InChI=1/C18H17ClN6O4/c1-28-12-7-8-14(29-2)13(9-12)22-17-15(25(26)27)16(20)23-18(24-17)21-11-5-3-10(19)4-6-11/h3-9H,1-2H3,(H4,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.825 g/mol  logS: -6.0988  SlogP: 4.1248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528323  Sterimol/B1: 2.35477  Sterimol/B2: 2.52498  Sterimol/B3: 4.48745
  Sterimol/B4: 10.762  Sterimol/L: 17.9064 
 
 Surface and Volume Properties
  Accessible surface: 660.141  Positive charged surface: 389.054  Negative charged surface: 271.087  Volume: 354.5
  Hydrophobic surface: 461.576  Hydrophilic surface: 198.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.