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CHEMBRIDGE-ZINC02816667

 MMsINC code: MMs00718070
Type: Neutral
Formula: C13H16FN4S+
SMILES:   S=C(Nc1ccccc1F)NCCCn1cc[nH+]c1
InChI:   InChI=1/C13H15FN4S/c14-11-4-1-2-5-12(11)17-13(19)16-6-3-8-18-9-7-15-10-18/h1-2,4-5,7,9-10H,3,6,8H2,(H2,16,17,19)/p+1

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Potential Energy
Epot(MMFF94)=31.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.363 g/mol  logS: -3.40976  SlogP: 2.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280643  Sterimol/B1: 3.10081  Sterimol/B2: 3.65196  Sterimol/B3: 3.85501
  Sterimol/B4: 4.87713  Sterimol/L: 17.8535 
 
 Surface and Volume Properties
  Accessible surface: 537.811  Positive charged surface: 377.053  Negative charged surface: 160.758  Volume: 264.625
  Hydrophobic surface: 339.582  Hydrophilic surface: 198.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00718071
CHEMBRIDGE-ZINC02816667