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IFLAB-ZINC04107475

MMsINC code: MMs02016791

Type: Neutral
Formula: C14H9FN4O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1oc(nn1)-c1ccncc1
InChI:   InChI=1/C14H9FN4O2/c15-11-3-1-9(2-4-11)12(20)17-14-19-18-13(21-14)10-5-7-16-8-6-10/h1-8H,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=54.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.25 g/mol  logS: -4.96048  SlogP: 2.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.25853e-07  Sterimol/B1: 2.09884  Sterimol/B2: 2.10105  Sterimol/B3: 2.54613
  Sterimol/B4: 5.3129  Sterimol/L: 17.2829 
 
 Surface and Volume Properties
  Accessible surface: 490.67  Positive charged surface: 275.408  Negative charged surface: 215.262  Volume: 244.375
  Hydrophobic surface: 362.09  Hydrophilic surface: 128.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.