MMsINC Database Search


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

MMsINC code: MMs00243388

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ncc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C16H14FN3O2/c17-12-3-1-2-11(8-12)16(22)20-14-7-6-13(9-18-14)19-15(21)10-4-5-10/h1-3,6-10H,4-5H2,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4116 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -3.21392	SlogP: 2.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0105422	Sterimol/B1: 2.8806	Sterimol/B2: 2.8948	Sterimol/B3: 3.20015
Sterimol/B4: 5.1276	Sterimol/L: 18.775

Surface and Volume Properties
Accessible surface: 533.438	Positive charged surface: 310.582	Negative charged surface: 222.856	Volume: 274.625
Hydrophobic surface: 401.491	Hydrophilic surface: 131.947

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.