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PUBCHEM-ZINC00278037

 MMsINC code: MMs02649321
Type: Neutral
Formula: C17H13FN4O
SMILES:   Fc1cc(C=2Nc3n(ncn3)C(C=2)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/h1-10,15,23H,(H,19,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.316 g/mol  logS: -4.46463  SlogP: 3.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109854  Sterimol/B1: 2.90783  Sterimol/B2: 3.32647  Sterimol/B3: 4.35351
  Sterimol/B4: 8.2987  Sterimol/L: 13.7628 
 
 Surface and Volume Properties
  Accessible surface: 523.032  Positive charged surface: 305.669  Negative charged surface: 217.363  Volume: 280.5
  Hydrophobic surface: 375.439  Hydrophilic surface: 147.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.