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IFLAB-ZINC05154551

 MMsINC code: MMs02076292
Type: Neutral
Formula: C13H13FN4O
SMILES:   Fc1ccc(cc1)CC1=NN=C(NC1=O)NCC=C
InChI:   InChI=1/C13H13FN4O/c1-2-7-15-13-16-12(19)11(17-18-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H2,15,16,18,19)

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Potential Energy
Epot(MMFF94)=36.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.272 g/mol  logS: -3.39387  SlogP: 0.98557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738664  Sterimol/B1: 2.9542  Sterimol/B2: 3.24199  Sterimol/B3: 4.14146
  Sterimol/B4: 7.08089  Sterimol/L: 14.8537 
 
 Surface and Volume Properties
  Accessible surface: 498.335  Positive charged surface: 292.374  Negative charged surface: 205.961  Volume: 240.5
  Hydrophobic surface: 312.161  Hydrophilic surface: 186.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.