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CHEMBRIDGE-ZINC05027970

 MMsINC code: MMs00828920
Type: Ionized
Formula: C17H20ClN4O4+
SMILES:   Clc1cccc(NC(=O)c2oc([N+](=O)[O-])cc2)c1N1CC[NH+](CC1)CC
InChI:   InChI=1/C17H19ClN4O4/c1-2-20-8-10-21(11-9-20)16-12(18)4-3-5-13(16)19-17(23)14-6-7-15(26-14)22(24)25/h3-7H,2,8-11H2,1H3,(H,19,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.824 g/mol  logS: -5.21918  SlogP: 1.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10007  Sterimol/B1: 2.89661  Sterimol/B2: 4.38522  Sterimol/B3: 5.03754
  Sterimol/B4: 8.88573  Sterimol/L: 14.4415 
 
 Surface and Volume Properties
  Accessible surface: 572.612  Positive charged surface: 330.467  Negative charged surface: 242.145  Volume: 338.625
  Hydrophobic surface: 409.53  Hydrophilic surface: 163.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00828919
CHEMBRIDGE-ZINC05027970