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APOLLO-ZINC00152352

 MMsINC code: MMs00043626
Type: Neutral
Formula: C11H15ClF3N3+2
SMILES:   Clc1cc(c[nH+]c1N1CCC[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+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.709 g/mol  logS: -2.22502  SlogP: 1.2579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115883  Sterimol/B1: 2.82973  Sterimol/B2: 3.1553  Sterimol/B3: 4.4179
  Sterimol/B4: 4.53434  Sterimol/L: 13.2173 
 
 Surface and Volume Properties
  Accessible surface: 450.734  Positive charged surface: 281.269  Negative charged surface: 169.465  Volume: 237.75
  Hydrophobic surface: 246.592  Hydrophilic surface: 204.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00043628
APOLLO-ZINC00152352


MMs00043627
APOLLO-ZINC00152352