MMsINC Database Search


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MMsINC code: MMs00361042

Type: Tautomer
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)=92.9645 kcal/mol

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

Topological Properties
Globularity: 0.0804839	Sterimol/B1: 1.969	Sterimol/B2: 2.24251	Sterimol/B3: 5.88781
Sterimol/B4: 6.09321	Sterimol/L: 17.2499

Surface and Volume Properties
Accessible surface: 533.681	Positive charged surface: 225.809	Negative charged surface: 307.871	Volume: 281.625
Hydrophobic surface: 493.173	Hydrophilic surface: 40.508

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:

Parent related molecule:

MMs00361041
ASINEX-ZINC04697579