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CHEMBLOCK-ZINC04580962

 MMsINC code: MMs00559375
Type: Ionized
Formula: C12H17ClN3O3+
SMILES:   Clc1cc(NCC[NH+]2CCOCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16ClN3O3/c13-10-1-2-12(16(17)18)11(9-10)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.739 g/mol  logS: -2.87084  SlogP: 0.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400224  Sterimol/B1: 2.86354  Sterimol/B2: 3.45691  Sterimol/B3: 4.50621
  Sterimol/B4: 5.81426  Sterimol/L: 14.8501 
 
 Surface and Volume Properties
  Accessible surface: 502.856  Positive charged surface: 302.202  Negative charged surface: 200.654  Volume: 256
  Hydrophobic surface: 386.524  Hydrophilic surface: 116.332
 
 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:


MMs00559374
CHEMBLOCK-ZINC04580962