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APOLLO-ZINC00152352

 MMsINC code: MMs00043627
Type: Tautomer
Formula: C11H13ClF3N3
SMILES:   Clc1cc(cnc1N1CCCNCC1)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.693 g/mol  logS: -2.2738  SlogP: 2.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118403  Sterimol/B1: 3.1921  Sterimol/B2: 3.34801  Sterimol/B3: 3.8932
  Sterimol/B4: 4.13559  Sterimol/L: 12.9776 
 
 Surface and Volume Properties
  Accessible surface: 447.287  Positive charged surface: 252.701  Negative charged surface: 194.586  Volume: 227.375
  Hydrophobic surface: 297.165  Hydrophilic surface: 150.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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