MMsINC Database Search


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

MMsINC code: MMs02258625

Type: Neutral
Formula: C₁₁H₈FN₃O₂

SMILES:

FC1=CNC(=O)N=C1NC(=O)c1ccccc1

InChI:

InChI=1/C11H8FN3O2/c12-8-6-13-11(17)15-9(8)14-10(16)7-4-2-1-3-5-7/h1-6H,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5292 kcal/mol

Physical Properties
Molecular Weight: 233.202 g/mol	logS: -3.05227	SlogP: 1.4579	Reactive groups: 0

Topological Properties
Globularity: 1.43929e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09964	Sterimol/B3: 3.7359
Sterimol/B4: 4.54116	Sterimol/L: 13.8532

Surface and Volume Properties
Accessible surface: 413.716	Positive charged surface: 203.59	Negative charged surface: 210.126	Volume: 197.875
Hydrophobic surface: 277.868	Hydrophilic surface: 135.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.