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ENAMINE-ZINC02426838

 MMsINC code: MMs01250901
Type: Neutral
Formula: C18H15FN4O
SMILES:   Fc1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C18H15FN4O/c1-24-15-7-5-12(6-8-15)16-10-17(13-3-2-4-14(19)9-13)23-18(22-16)20-11-21-23/h2-11,17H,1H3,(H,20,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.343 g/mol  logS: -4.87696  SlogP: 3.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939561  Sterimol/B1: 3.53539  Sterimol/B2: 3.53626  Sterimol/B3: 4.78179
  Sterimol/B4: 7.0138  Sterimol/L: 15.1594 
 
 Surface and Volume Properties
  Accessible surface: 553.822  Positive charged surface: 341.684  Negative charged surface: 212.138  Volume: 295.75
  Hydrophobic surface: 437.427  Hydrophilic surface: 116.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.