MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01106044

Type: Neutral
Formula: C₁₂H₁₂FN₃O₃

SMILES:

Fc1cc2c([nH]c(C(O)=O)c2NC(=O)CNC)cc1

InChI:

InChI=1/C12H12FN3O3/c1-14-5-9(17)16-10-7-4-6(13)2-3-8(7)15-11(10)12(18)19/h2-4,14-15H,5H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9542 kcal/mol

Physical Properties
Molecular Weight: 265.244 g/mol	logS: -2.06111	SlogP: 1.1631	Reactive groups: 0

Topological Properties
Globularity: 0.0354359	Sterimol/B1: 2.59441	Sterimol/B2: 3.09318	Sterimol/B3: 5.09917
Sterimol/B4: 6.80338	Sterimol/L: 13.5655

Surface and Volume Properties
Accessible surface: 473.049	Positive charged surface: 299.725	Negative charged surface: 168.957	Volume: 228.625
Hydrophobic surface: 293.714	Hydrophilic surface: 179.335

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01106045
CHEMSTAR-ZINC04113399