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IFLAB-ZINC04355270

 MMsINC code: MMs02046187
Type: Neutral
Formula: C20H15FN4O3
SMILES:   Fc1ccc(-n2ncc3c2ncnc3Oc2ccc(cc2OC)C(=O)C)cc1
InChI:   InChI=1/C20H15FN4O3/c1-12(26)13-3-8-17(18(9-13)27-2)28-20-16-10-24-25(19(16)22-11-23-20)15-6-4-14(21)5-7-15/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=116.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.363 g/mol  logS: -5.80443  SlogP: 3.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680571  Sterimol/B1: 2.72409  Sterimol/B2: 3.19641  Sterimol/B3: 5.64259
  Sterimol/B4: 6.80298  Sterimol/L: 19.5845 
 
 Surface and Volume Properties
  Accessible surface: 626.948  Positive charged surface: 394.712  Negative charged surface: 227.652  Volume: 337.375
  Hydrophobic surface: 523.359  Hydrophilic surface: 103.589
 
 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.