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APOLLO-ZINC00152352

 MMsINC code: MMs00043628
Type: Ionized
Formula: C11H14ClF3N3+
SMILES:   Clc1cc(cnc1N1CCC[NH2+]CC1)C(F)(F)F
InChI:   InChI=1/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.701 g/mol  logS: -2.24941  SlogP: 1.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891377  Sterimol/B1: 2.81662  Sterimol/B2: 3.2877  Sterimol/B3: 4.11834
  Sterimol/B4: 4.79827  Sterimol/L: 13.2579 
 
 Surface and Volume Properties
  Accessible surface: 451.38  Positive charged surface: 276.114  Negative charged surface: 175.266  Volume: 231.25
  Hydrophobic surface: 267.607  Hydrophilic surface: 183.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00043626
APOLLO-ZINC00152352