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PUBCHEM-ZINC05974123

 MMsINC code: MMs03469729
Type: Neutral
Formula: C16H13FN4O2
SMILES:   Fc1ccc(cc1)Cc1c[nH]cc1C(=O)CC(=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/h1-4,7-9,18H,5-6H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.304 g/mol  logS: -2.64241  SlogP: 2.31837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686104  Sterimol/B1: 3.25361  Sterimol/B2: 3.66726  Sterimol/B3: 4.66977
  Sterimol/B4: 5.9684  Sterimol/L: 15.6507 
 
 Surface and Volume Properties
  Accessible surface: 526.555  Positive charged surface: 314.334  Negative charged surface: 212.221  Volume: 278.125
  Hydrophobic surface: 307.087  Hydrophilic surface: 219.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03469730
PUBCHEM-ZINC05974123


MMs03469731
PUBCHEM-ZINC05974123


MMs03469732
PUBCHEM-ZINC05974123


MMs03469733
PUBCHEM-ZINC05974123