MMsINC Database Search


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MMsINC code: MMs00433370

Type: Tautomer
Formula: C₁₆H₁₀IN₃

SMILES:

Ic1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10IN3/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H,(H,19,20)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1591 kcal/mol

Physical Properties
Molecular Weight: 371.181 g/mol	logS: -5.26216	SlogP: 4.23168	Reactive groups: 0

Topological Properties
Globularity: 0.0774326	Sterimol/B1: 3.69229	Sterimol/B2: 3.71956	Sterimol/B3: 3.87244
Sterimol/B4: 7.93457	Sterimol/L: 13.9927

Surface and Volume Properties
Accessible surface: 506.245	Positive charged surface: 223.448	Negative charged surface: 282.797	Volume: 274.75
Hydrophobic surface: 409.158	Hydrophilic surface: 97.087

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:

Parent related molecule:

MMs00433369
ASINEX-ZINC05003879