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PUBCHEM-ZINC00227921

 MMsINC code: MMs02642574
Type: Neutral
Formula: C12H17FN4S
SMILES:   S=C(Nc1ccc(F)cc1)NN1CCN(CC1)C
InChI:   InChI=1/C12H17FN4S/c1-16-6-8-17(9-7-16)15-12(18)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H2,14,15,18)

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Potential Energy
Epot(MMFF94)=93.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -2.57784  SlogP: 1.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793613  Sterimol/B1: 2.80375  Sterimol/B2: 3.12668  Sterimol/B3: 4.21932
  Sterimol/B4: 5.86973  Sterimol/L: 15.3083 
 
 Surface and Volume Properties
  Accessible surface: 495.161  Positive charged surface: 337.215  Negative charged surface: 157.945  Volume: 251.125
  Hydrophobic surface: 410.48  Hydrophilic surface: 84.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02642575
PUBCHEM-ZINC00227921