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CHEMBRIDGE-ZINC04587883

 MMsINC code: MMs00772169
Type: Ionized
Formula: C10H15ClN3O3+
SMILES:   Clc1cc([N+](=O)[O-])ccc1NCC[NH2+]CCO
InChI:   InChI=1/C10H14ClN3O3/c11-9-7-8(14(16)17)1-2-10(9)13-4-3-12-5-6-15/h1-2,7,12-13,15H,3-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.701 g/mol  logS: -2.24587  SlogP: 0.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206663  Sterimol/B1: 2.48434  Sterimol/B2: 2.54682  Sterimol/B3: 2.81924
  Sterimol/B4: 6.4403  Sterimol/L: 16.5162 
 
 Surface and Volume Properties
  Accessible surface: 487.601  Positive charged surface: 287.178  Negative charged surface: 200.422  Volume: 229.75
  Hydrophobic surface: 316.327  Hydrophilic surface: 171.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00772168
CHEMBRIDGE-ZINC04587883