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ENAMINE-ZINC02648897

 MMsINC code: MMs01274014
Type: Neutral
Formula: C17H13FN4O
SMILES:   Fc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccc(O)cc1
InChI:   InChI=1/C17H13FN4O/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(23)8-4-12)22-17(21-15)19-10-20-22/h1-10,16,23H,(H,19,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9299 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: 0.132418  Sterimol/B1: 2.55184  Sterimol/B2: 3.98391  Sterimol/B3: 5.28359
  Sterimol/B4: 7.2347  Sterimol/L: 14.3502 
 
 Surface and Volume Properties
  Accessible surface: 528.992  Positive charged surface: 296.567  Negative charged surface: 232.425  Volume: 277.75
  Hydrophobic surface: 370.209  Hydrophilic surface: 158.783
 
 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.