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ENAMINE-ZINC03176274

 MMsINC code: MMs01295862
Type: Neutral
Formula: C16H13ClFN5O
SMILES:   Clc1nc2n(C=CC=C2)c1\C=N\NC(=O)CNc1ccccc1F
InChI:   InChI=1/C16H13ClFN5O/c17-16-13(23-8-4-3-7-14(23)21-16)9-20-22-15(24)10-19-12-6-2-1-5-11(12)18/h1-9,19H,10H2,(H,22,24)/b20-9+

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Potential Energy
Epot(MMFF94)=98.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.765 g/mol  logS: -4.08534  SlogP: 2.7353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00153327  Sterimol/B1: 2.37457  Sterimol/B2: 2.37552  Sterimol/B3: 2.58197
  Sterimol/B4: 6.67717  Sterimol/L: 20.1452 
 
 Surface and Volume Properties
  Accessible surface: 587.543  Positive charged surface: 295.412  Negative charged surface: 292.131  Volume: 303.625
  Hydrophobic surface: 457.805  Hydrophilic surface: 129.738
 
 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


MMs01295863
ENAMINE-ZINC03176274