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CHEMBRIDGE-ZINC03894077

 MMsINC code: MMs00756751
Type: Ionized
Formula: C12H17ClN3O3+
SMILES:   Clc1cccc([N+](=O)[O-])c1N1CC[NH+](CC1)CCO
InChI:   InChI=1/C12H16ClN3O3/c13-10-2-1-3-11(16(18)19)12(10)15-6-4-14(5-7-15)8-9-17/h1-3,17H,4-9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.739 g/mol  logS: -2.65661  SlogP: -0.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112872  Sterimol/B1: 3.3312  Sterimol/B2: 3.97445  Sterimol/B3: 4.55432
  Sterimol/B4: 5.00125  Sterimol/L: 14.431 
 
 Surface and Volume Properties
  Accessible surface: 476.645  Positive charged surface: 299.321  Negative charged surface: 177.324  Volume: 256.5
  Hydrophobic surface: 343.708  Hydrophilic surface: 132.937
 
 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:


MMs00756750
CHEMBRIDGE-ZINC03894077