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CHEMBLOCK-ZINC04785031

 MMsINC code: MMs00580099
Type: Neutral
Formula: C19H16FN5O2
SMILES:   Fc1ccc(cc1)Cn1nnc2c1nc(nc2Oc1ccc(OC)cc1)C
InChI:   InChI=1/C19H16FN5O2/c1-12-21-18-17(19(22-12)27-16-9-7-15(26-2)8-10-16)23-24-25(18)11-13-3-5-14(20)6-4-13/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.368 g/mol  logS: -4.91755  SlogP: 3.78442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105657  Sterimol/B1: 2.10381  Sterimol/B2: 2.54171  Sterimol/B3: 6.30341
  Sterimol/B4: 7.08859  Sterimol/L: 17.9196 
 
 Surface and Volume Properties
  Accessible surface: 620.278  Positive charged surface: 374.301  Negative charged surface: 245.977  Volume: 329.125
  Hydrophobic surface: 525.262  Hydrophilic surface: 95.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.