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PUBCHEM-ZINC05974123

 MMsINC code: MMs03469730
Type: Tautomer
Formula: C16H13FN4O2
SMILES:   Fc1ccc(cc1)Cc1c[nH]cc1/C(/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/h1-4,6-9,18,22H,5H2,(H,19,20,21)/b14-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9522 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: 0.0675993  Sterimol/B1: 2.5469  Sterimol/B2: 4.68198  Sterimol/B3: 4.84029
  Sterimol/B4: 6.99386  Sterimol/L: 14.7208 
 
 Surface and Volume Properties
  Accessible surface: 529.497  Positive charged surface: 305.764  Negative charged surface: 223.732  Volume: 277.625
  Hydrophobic surface: 294.813  Hydrophilic surface: 234.684
 
 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