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CHEMDIV-ZINC00425699

MMsINC code: MMs00851234

Type: Ionized
Formula: C15H16Cl2N3O2+
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C15H15Cl2N3O2/c1-19-4-6-20(7-5-19)15(21)13-9-14(22-18-13)10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.218 g/mol  logS: -4.11039  SlogP: 1.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394435  Sterimol/B1: 2.58981  Sterimol/B2: 3.00827  Sterimol/B3: 4.47488
  Sterimol/B4: 5.0581  Sterimol/L: 18.7108 
 
 Surface and Volume Properties
  Accessible surface: 564.996  Positive charged surface: 324.198  Negative charged surface: 240.798  Volume: 300.375
  Hydrophobic surface: 462.217  Hydrophilic surface: 102.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00851233
CHEMDIV-ZINC00425699