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IBS-ZINC05216254

 MMsINC code: MMs01932079
Type: Neutral
Formula: C18H17ClN6O4
SMILES:   Clc1cc(Nc2nc(nc(N)c2[N+](=O)[O-])Nc2cc(OC)ccc2OC)ccc1
InChI:   InChI=1/C18H17ClN6O4/c1-28-12-6-7-14(29-2)13(9-12)22-18-23-16(20)15(25(26)27)17(24-18)21-11-5-3-4-10(19)8-11/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)=105.234 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: 0.0435689  Sterimol/B1: 2.19421  Sterimol/B2: 4.3559  Sterimol/B3: 4.75041
  Sterimol/B4: 8.23316  Sterimol/L: 16.29 
 
 Surface and Volume Properties
  Accessible surface: 656.589  Positive charged surface: 388.292  Negative charged surface: 268.297  Volume: 355.125
  Hydrophobic surface: 463.016  Hydrophilic surface: 193.573
 
 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.