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ASINEX-ZINC04387037

 MMsINC code: MMs00331881
Type: Neutral
Formula: C13H11FN4O2
SMILES:   Fc1cc(ccc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C13H11FN4O2/c14-7-3-1-2-6(4-7)8-5-9(19)16-11-10(8)12(20)18-13(15)17-11/h1-4,8H,5H2,(H4,15,16,17,18,19,20)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.27275 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: 0.256978  Sterimol/B1: 2.24585  Sterimol/B2: 3.95203  Sterimol/B3: 4.40936
  Sterimol/B4: 6.8617  Sterimol/L: 12.284 
 
 Surface and Volume Properties
  Accessible surface: 449.452  Positive charged surface: 260.304  Negative charged surface: 189.148  Volume: 229
  Hydrophobic surface: 218.783  Hydrophilic surface: 230.669
 
 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.