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ASINEX-ZINC04943010

 MMsINC code: MMs00407500
Type: Neutral
Formula: C12H10FN5O
SMILES:   Fc1ccccc1-c1oc(cc1)CNc1[nH]nnn1
InChI:   InChI=1/C12H10FN5O/c13-10-4-2-1-3-9(10)11-6-5-8(19-11)7-14-12-15-17-18-16-12/h1-6H,7H2,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=51.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.244 g/mol  logS: -3.94329  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705592  Sterimol/B1: 2.63567  Sterimol/B2: 3.49074  Sterimol/B3: 4.24954
  Sterimol/B4: 4.44282  Sterimol/L: 15.9896 
 
 Surface and Volume Properties
  Accessible surface: 474.735  Positive charged surface: 231.622  Negative charged surface: 208.99  Volume: 225.25
  Hydrophobic surface: 339.003  Hydrophilic surface: 135.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00407501
ASINEX-ZINC04943010