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PUBCHEM-ZINC00041199

 MMsINC code: MMs02628884
Type: Neutral
Formula: C14H11FN4O
SMILES:   Fc1ccccc1C(C(C#N)C#N)c1c([nH]nc1O)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/h2-5,9,13H,1H3,(H2,18,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.267 g/mol  logS: -2.56731  SlogP: 2.35809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376273  Sterimol/B1: 2.38961  Sterimol/B2: 4.59692  Sterimol/B3: 4.79162
  Sterimol/B4: 6.15829  Sterimol/L: 11.2298 
 
 Surface and Volume Properties
  Accessible surface: 456.81  Positive charged surface: 219.721  Negative charged surface: 237.088  Volume: 244.75
  Hydrophobic surface: 226.088  Hydrophilic surface: 230.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02628885
PUBCHEM-ZINC00041199