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APOLLO-ZINC02243385

 MMsINC code: MMs00051267
Type: Neutral
Formula: C14H14ClF3N3+
SMILES:   Clc1c2nc(cc(N3CC[NH2+]CC3)c2ccc1)C(F)(F)F
InChI:   InChI=1/C14H13ClF3N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.734 g/mol  logS: -3.73598  SlogP: 2.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11679  Sterimol/B1: 2.45058  Sterimol/B2: 3.17742  Sterimol/B3: 3.65381
  Sterimol/B4: 8.47179  Sterimol/L: 13.0921 
 
 Surface and Volume Properties
  Accessible surface: 496.116  Positive charged surface: 273.36  Negative charged surface: 219.605  Volume: 265.375
  Hydrophobic surface: 311.631  Hydrophilic surface: 184.485
 
 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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Ions/Tautomers related molecules


MMs00051268
APOLLO-ZINC02243385