MMsINC Database Search


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

MMsINC code: MMs00289814

Type: Neutral
Formula: C₁₆H₁₀FN₃O

SMILES:

Fc1ccc(Nc2ncnc3c2oc2c3cccc2)cc1

InChI:

InChI=1/C16H10FN3O/c17-10-5-7-11(8-6-10)20-16-15-14(18-9-19-16)12-3-1-2-4-13(12)21-15/h1-9H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8046 kcal/mol

Physical Properties
Molecular Weight: 279.274 g/mol	logS: -5.77511	SlogP: 4.2587	Reactive groups: 0

Topological Properties
Globularity: 0.0141946	Sterimol/B1: 2.5904	Sterimol/B2: 2.75405	Sterimol/B3: 4.46452
Sterimol/B4: 4.66994	Sterimol/L: 16.2713

Surface and Volume Properties
Accessible surface: 494.941	Positive charged surface: 283.272	Negative charged surface: 206.702	Volume: 250.125
Hydrophobic surface: 403.928	Hydrophilic surface: 91.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.