MMsINC Database Search


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

MMsINC code: MMs00361041

Type: Neutral
Formula: C₁₆H₁₃FINO

SMILES:

Ic1ccc(N\C(=C\C(=O)c2ccc(F)cc2)\C)cc1

InChI:

InChI=1/C16H13FINO/c1-11(19-15-8-6-14(18)7-9-15)10-16(20)12-2-4-13(17)5-3-12/h2-10,19H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3147 kcal/mol

Physical Properties
Molecular Weight: 381.188 g/mol	logS: -5.14582	SlogP: 4.6289	Reactive groups: 1

Topological Properties
Globularity: 0.0691456	Sterimol/B1: 2.1165	Sterimol/B2: 2.50219	Sterimol/B3: 5.04369
Sterimol/B4: 6.68647	Sterimol/L: 17.2216

Surface and Volume Properties
Accessible surface: 534.952	Positive charged surface: 227.712	Negative charged surface: 307.24	Volume: 281.875
Hydrophobic surface: 500.04	Hydrophilic surface: 34.912

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

MMs00361042
ASINEX-ZINC04697579