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IBS-ZINC05029833

 MMsINC code: MMs01915819
Type: Neutral
Formula: C18H17ClN6O3
SMILES:   Clc1cc(Nc2nc(nc(N)c2[N+](=O)[O-])Nc2ccc(OCC)cc2)ccc1
InChI:   InChI=1/C18H17ClN6O3/c1-2-28-14-8-6-12(7-9-14)22-18-23-16(20)15(25(26)27)17(24-18)21-13-5-3-4-11(19)10-13/h3-10H,2H2,1H3,(H4,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=79.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.826 g/mol  logS: -6.37563  SlogP: 4.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232202  Sterimol/B1: 2.97171  Sterimol/B2: 3.44821  Sterimol/B3: 5.66075
  Sterimol/B4: 6.38757  Sterimol/L: 18.8221 
 
 Surface and Volume Properties
  Accessible surface: 648.622  Positive charged surface: 344.242  Negative charged surface: 304.38  Volume: 347.25
  Hydrophobic surface: 433.888  Hydrophilic surface: 214.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.