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PUBCHEM-ZINC02047580

 MMsINC code: MMs02865464
Type: Neutral
Formula: C14H11FN4O
SMILES:   Fc1cc(-c2[nH]c3cc(ccc3n2)C(N)=N)c(O)cc1
InChI:   InChI=1/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.267 g/mol  logS: -4.87615  SlogP: 2.35867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00142188  Sterimol/B1: 2.13008  Sterimol/B2: 2.16325  Sterimol/B3: 3.09011
  Sterimol/B4: 5.45788  Sterimol/L: 15.9925 
 
 Surface and Volume Properties
  Accessible surface: 467.019  Positive charged surface: 259.582  Negative charged surface: 207.437  Volume: 236.875
  Hydrophobic surface: 286.531  Hydrophilic surface: 180.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02865465
PUBCHEM-ZINC02047580