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APOLLO-ZINC02506861

 MMsINC code: MMs00052332
Type: Neutral
Formula: C15H16ClF3N3+
SMILES:   Clc1c2nc(cc(N3CCC[NH2+]CC3)c2ccc1)C(F)(F)F
InChI:   InChI=1/C15H15ClF3N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.761 g/mol  logS: -3.93775  SlogP: 2.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146312  Sterimol/B1: 2.43019  Sterimol/B2: 3.96059  Sterimol/B3: 4.12612
  Sterimol/B4: 8.51292  Sterimol/L: 13.0769 
 
 Surface and Volume Properties
  Accessible surface: 512.7  Positive charged surface: 285.848  Negative charged surface: 222.842  Volume: 282
  Hydrophobic surface: 337.815  Hydrophilic surface: 174.885
 
 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


MMs00052333
APOLLO-ZINC02506861