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CHEMBRIDGE-ZINC04842692

 MMsINC code: MMs00800036
Type: Neutral
Formula: C17H12FN5OS
SMILES:   S1c2n(N=C1c1cc(NC(=O)c3cc(F)ccc3)ccc1)c(nn2)C
InChI:   InChI=1/C17H12FN5OS/c1-10-20-21-17-23(10)22-16(25-17)12-5-3-7-14(9-12)19-15(24)11-4-2-6-13(18)8-11/h2-9H,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=104.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.381 g/mol  logS: -5.67282  SlogP: 3.29352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133091  Sterimol/B1: 2.74786  Sterimol/B2: 2.81863  Sterimol/B3: 4.60293
  Sterimol/B4: 6.07749  Sterimol/L: 18.6088 
 
 Surface and Volume Properties
  Accessible surface: 582.443  Positive charged surface: 275.143  Negative charged surface: 307.3  Volume: 306.375
  Hydrophobic surface: 462.815  Hydrophilic surface: 119.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.