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PUBCHEM-ZINC02755288

 MMsINC code: MMs02917535
Type: Neutral
Formula: C18H15FN4O
SMILES:   Fc1ccc(cc1)-c1cn[nH]c1\C=N\NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C18H15FN4O/c1-12-3-2-4-14(9-12)18(24)23-21-11-17-16(10-20-22-17)13-5-7-15(19)8-6-13/h2-11H,1H3,(H,20,22)(H,23,24)/b21-11+

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Potential Energy
Epot(MMFF94)=99.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.343 g/mol  logS: -5.32239  SlogP: 3.28812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263775  Sterimol/B1: 2.93015  Sterimol/B2: 3.28361  Sterimol/B3: 4.43326
  Sterimol/B4: 6.51925  Sterimol/L: 15.8685 
 
 Surface and Volume Properties
  Accessible surface: 557.493  Positive charged surface: 327.458  Negative charged surface: 230.035  Volume: 301.375
  Hydrophobic surface: 441.174  Hydrophilic surface: 116.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.