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PUBCHEM-ZINC00041199

 MMsINC code: MMs02628885
Type: Tautomer
Formula: C14H11FN4O
SMILES:   Fc1ccccc1C(C(C#N)C#N)C1C(=NNC1=O)C
InChI:   InChI=1/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=95.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.267 g/mol  logS: -2.72396  SlogP: 1.69457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.457829  Sterimol/B1: 2.33222  Sterimol/B2: 3.47656  Sterimol/B3: 6.45495
  Sterimol/B4: 6.94315  Sterimol/L: 11.5453 
 
 Surface and Volume Properties
  Accessible surface: 441.468  Positive charged surface: 201.419  Negative charged surface: 240.048  Volume: 239.875
  Hydrophobic surface: 222.325  Hydrophilic surface: 219.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02628884
PUBCHEM-ZINC00041199