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ASINEX-ZINC05006858

 MMsINC code: MMs00434318
Type: Neutral
Formula: C9H7FN4O2
SMILES:   Fc1cc(N=NC=2C(=O)NOC=2N)ccc1
InChI:   InChI=1/C9H7FN4O2/c10-5-2-1-3-6(4-5)12-13-7-8(11)16-14-9(7)15/h1-4H,11H2,(H,14,15)/b13-12+

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Potential Energy
Epot(MMFF94)=77.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.179 g/mol  logS: -2.58723  SlogP: 1.0986  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.15648e-07  Sterimol/B1: 2.09755  Sterimol/B2: 2.09854  Sterimol/B3: 3.0998
  Sterimol/B4: 5.39256  Sterimol/L: 13.1787 
 
 Surface and Volume Properties
  Accessible surface: 403.325  Positive charged surface: 212.962  Negative charged surface: 190.363  Volume: 181.125
  Hydrophobic surface: 256.003  Hydrophilic surface: 147.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.