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PUBCHEM-ZINC01745849

 MMsINC code: MMs02819778
Type: Neutral
Formula: C11H8FN5O
SMILES:   Fc1ccccc1-n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C11H8FN5O/c12-6-3-1-2-4-7(6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,(H3,13,15,16,18)

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Potential Energy
Epot(MMFF94)=43.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.217 g/mol  logS: -3.21991  SlogP: 0.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869439  Sterimol/B1: 2.28617  Sterimol/B2: 4.44885  Sterimol/B3: 4.51078
  Sterimol/B4: 4.54839  Sterimol/L: 12.2764 
 
 Surface and Volume Properties
  Accessible surface: 426.014  Positive charged surface: 246.374  Negative charged surface: 179.64  Volume: 206.125
  Hydrophobic surface: 246.272  Hydrophilic surface: 179.742
 
 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.