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PUBCHEM-ZINC05974123

 MMsINC code: MMs03469732
Type: Tautomer
Formula: C16H13FN4O2
SMILES:   Fc1ccc(cc1)Cc1c[nH]cc1C(=O)\C=C(/O)\c1[nH]ncn1
InChI:   InChI=1/C16H13FN4O2/c17-12-3-1-10(2-4-12)5-11-7-18-8-13(11)14(22)6-15(23)16-19-9-20-21-16/h1-4,6-9,18,23H,5H2,(H,19,20,21)/b15-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.304 g/mol  logS: -2.60904  SlogP: 2.64447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0732612  Sterimol/B1: 3.3588  Sterimol/B2: 3.75112  Sterimol/B3: 4.65787
  Sterimol/B4: 5.83806  Sterimol/L: 15.4977 
 
 Surface and Volume Properties
  Accessible surface: 527.344  Positive charged surface: 309.107  Negative charged surface: 218.237  Volume: 277.375
  Hydrophobic surface: 306.868  Hydrophilic surface: 220.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03469729
PUBCHEM-ZINC05974123