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MAYBRIDGE-ZINC02574891

 MMsINC code: MMs02159807
Type: Ionized
Formula: C9H12ClF3N3+
SMILES:   Clc1cc(cnc1NCCC[NH3+])C(F)(F)F
InChI:   InChI=1/C9H11ClF3N3/c10-7-4-6(9(11,12)13)5-16-8(7)15-3-1-2-14/h4-5H,1-3,14H2,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.663 g/mol  logS: -1.89404  SlogP: 2.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222806  Sterimol/B1: 2.37174  Sterimol/B2: 2.77068  Sterimol/B3: 4.02584
  Sterimol/B4: 4.84174  Sterimol/L: 14.714 
 
 Surface and Volume Properties
  Accessible surface: 447.787  Positive charged surface: 257.707  Negative charged surface: 190.081  Volume: 207.25
  Hydrophobic surface: 235.745  Hydrophilic surface: 212.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02159805
MAYBRIDGE-ZINC02574891