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PUBCHEM-ZINC02787146

 MMsINC code: MMs02926346
Type: Neutral
Formula: C16H14FN5O
SMILES:   Fc1cc(C)c(NC(=O)Cn2nc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C16H14FN5O/c1-11-9-13(17)7-8-14(11)18-15(23)10-22-20-16(19-21-22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=77.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.32 g/mol  logS: -4.36701  SlogP: 2.69272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760629  Sterimol/B1: 2.18663  Sterimol/B2: 3.5519  Sterimol/B3: 5.14079
  Sterimol/B4: 6.61555  Sterimol/L: 16.9867 
 
 Surface and Volume Properties
  Accessible surface: 558.771  Positive charged surface: 296.339  Negative charged surface: 262.432  Volume: 283.5
  Hydrophobic surface: 466.286  Hydrophilic surface: 92.485
 
 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.