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PUBCHEM-ZINC06468331

 MMsINC code: MMs03749956
Type: Ionized
Formula: C11H16Cl2N3+
SMILES:   Clc1cc(Cl)cnc1N1CC([NH2+]CC1C)C
InChI:   InChI=1/C11H15Cl2N3/c1-7-6-16(8(2)4-14-7)11-10(13)3-9(12)5-15-11/h3,5,7-8,14H,4,6H2,1-2H3/p+1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.176 g/mol  logS: -2.3798  SlogP: 1.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170118  Sterimol/B1: 2.42536  Sterimol/B2: 2.62641  Sterimol/B3: 4.64016
  Sterimol/B4: 6.40358  Sterimol/L: 12.9958 
 
 Surface and Volume Properties
  Accessible surface: 441.795  Positive charged surface: 275.365  Negative charged surface: 166.429  Volume: 240.125
  Hydrophobic surface: 355.566  Hydrophilic surface: 86.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03749955
PUBCHEM-ZINC06468331