MMsINC Database Search


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

MMsINC code: MMs01096145

Type: Neutral
Formula: C₁₉H₁₆IN₃O₂

SMILES:

Ic1cc(cc(OC)c1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H16IN3O2/c1-3-25-18-14(20)9-12(10-17(18)24-2)8-13(11-21)19-22-15-6-4-5-7-16(15)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.44 kcal/mol

Physical Properties
Molecular Weight: 445.26 g/mol	logS: -5.69013	SlogP: 4.63898	Reactive groups: 0

Topological Properties
Globularity: 0.0167544	Sterimol/B1: 2.67807	Sterimol/B2: 3.92421	Sterimol/B3: 4.40595
Sterimol/B4: 6.58822	Sterimol/L: 19.0061

Surface and Volume Properties
Accessible surface: 629.067	Positive charged surface: 357.856	Negative charged surface: 271.211	Volume: 343.25
Hydrophobic surface: 510.409	Hydrophilic surface: 118.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.