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IBS-ZINC04772758

 MMsINC code: MMs01892480
Type: Neutral
Formula: C17H13FN4O
SMILES:   Fc1cc(C2=Nc3n(ncn3)C(C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H13FN4O/c18-12-6-7-16(23)13(8-12)14-9-15(11-4-2-1-3-5-11)22-17(21-14)19-10-20-22/h1-8,10,15,23H,9H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=90.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.316 g/mol  logS: -4.43436  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713582  Sterimol/B1: 3.46095  Sterimol/B2: 3.47485  Sterimol/B3: 4.17146
  Sterimol/B4: 7.69802  Sterimol/L: 14.7752 
 
 Surface and Volume Properties
  Accessible surface: 525.267  Positive charged surface: 304.906  Negative charged surface: 220.361  Volume: 276.875
  Hydrophobic surface: 393.84  Hydrophilic surface: 131.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.