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CHEMBRIDGE-ZINC02809095

 MMsINC code: MMs00716801
Type: Neutral
Formula: C14H17FN4OS
SMILES:   S=C(Nc1nn(cc1)Cc1ccc(F)cc1)NCCOC
InChI:   InChI=1/C14H17FN4OS/c1-20-9-7-16-14(21)17-13-6-8-19(18-13)10-11-2-4-12(15)5-3-11/h2-6,8H,7,9-10H2,1H3,(H2,16,17,18,21)

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Potential Energy
Epot(MMFF94)=69.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.49166  SlogP: 2.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485684  Sterimol/B1: 3.51648  Sterimol/B2: 3.75451  Sterimol/B3: 5.30319
  Sterimol/B4: 5.51826  Sterimol/L: 16.0092 
 
 Surface and Volume Properties
  Accessible surface: 558.691  Positive charged surface: 379.797  Negative charged surface: 178.894  Volume: 286.5
  Hydrophobic surface: 430.366  Hydrophilic surface: 128.325
 
 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: no related molecules available.