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PUBCHEM-ZINC06423772

 MMsINC code: MMs03723419
Type: Ionized
Formula: C12H14Cl2N3O+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH2+]CCO
InChI:   InChI=1/C12H13Cl2N3O/c13-9-1-2-10(11(14)5-9)12-8(7-16-17-12)6-15-3-4-18/h1-2,5,7,15,18H,3-4,6H2,(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.17 g/mol  logS: -3.19825  SlogP: 1.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20359  Sterimol/B1: 2.46847  Sterimol/B2: 3.80419  Sterimol/B3: 5.83113
  Sterimol/B4: 7.1164  Sterimol/L: 12.596 
 
 Surface and Volume Properties
  Accessible surface: 499.301  Positive charged surface: 295.655  Negative charged surface: 203.646  Volume: 254.25
  Hydrophobic surface: 374.96  Hydrophilic surface: 124.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03723418
PUBCHEM-ZINC06423772