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CHEMBLOCK-ZINC04606998

 MMsINC code: MMs00561579
Type: Tautomer
Formula: C14H11FN4O3
SMILES:   Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1nc[nH]n1
InChI:   InChI=1/C14H11FN4O3/c1-7(20)10-11(8-4-2-3-5-9(8)15)19(13(22)12(10)21)14-16-6-17-18-14/h2-6,11,20H,1H3,(H,16,17,18)/b10-7-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.265 g/mol  logS: -3.42114  SlogP: 1.5283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220104  Sterimol/B1: 2.49399  Sterimol/B2: 5.11169  Sterimol/B3: 5.31884
  Sterimol/B4: 5.90618  Sterimol/L: 12.7407 
 
 Surface and Volume Properties
  Accessible surface: 465.16  Positive charged surface: 265.467  Negative charged surface: 199.693  Volume: 251.5
  Hydrophobic surface: 288.016  Hydrophilic surface: 177.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00561577
CHEMBLOCK-ZINC04606998