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CHEMBLOCK-ZINC01445825

 MMsINC code: MMs00528094
Type: Neutral
Formula: C21H16F2N4O
SMILES:   Fc1ccccc1Cn1nc(nn1)-c1ccc(OCc2ccccc2F)cc1
InChI:   InChI=1/C21H16F2N4O/c22-19-7-3-1-5-16(19)13-27-25-21(24-26-27)15-9-11-18(12-10-15)28-14-17-6-2-4-8-20(17)23/h1-12H,13-14H2

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Potential Energy
Epot(MMFF94)=92.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.382 g/mol  logS: -6.09127  SlogP: 4.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344916  Sterimol/B1: 2.54269  Sterimol/B2: 3.16632  Sterimol/B3: 4.52273
  Sterimol/B4: 7.03843  Sterimol/L: 20.3286 
 
 Surface and Volume Properties
  Accessible surface: 644.272  Positive charged surface: 331.434  Negative charged surface: 312.837  Volume: 344.125
  Hydrophobic surface: 573.167  Hydrophilic surface: 71.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.