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ASINEX-ZINC04387034

 MMsINC code: MMs00331878
Type: Neutral
Formula: C13H11FN4O2
SMILES:   Fc1ccccc1C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C13H11FN4O2/c14-8-4-2-1-3-6(8)7-5-9(19)16-11-10(7)12(20)18-13(15)17-11/h1-4,7H,5H2,(H4,15,16,17,18,19,20)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.32128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.255 g/mol  logS: -3.1804  SlogP: 0.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254725  Sterimol/B1: 2.47026  Sterimol/B2: 3.80227  Sterimol/B3: 5.32718
  Sterimol/B4: 5.6675  Sterimol/L: 12.2783 
 
 Surface and Volume Properties
  Accessible surface: 444.168  Positive charged surface: 256.575  Negative charged surface: 187.593  Volume: 229.25
  Hydrophobic surface: 216.295  Hydrophilic surface: 227.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.