MMsINC Database Search


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

MMsINC code: MMs00785778

Type: Neutral
Formula: C₁₉H₁₃IN₂

SMILES:

Ic1ccc(cc1)\C=C/c1nccc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H13IN2/c20-14-8-5-13(6-9-14)7-10-18-19-16(11-12-21-18)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4634 kcal/mol

Physical Properties
Molecular Weight: 396.231 g/mol	logS: -5.65504	SlogP: 5.4911	Reactive groups: 0

Topological Properties
Globularity: 0.0351012	Sterimol/B1: 2.83745	Sterimol/B2: 3.44103	Sterimol/B3: 4.12856
Sterimol/B4: 5.77493	Sterimol/L: 16.4876

Surface and Volume Properties
Accessible surface: 539.632	Positive charged surface: 247.551	Negative charged surface: 279.895	Volume: 304.375
Hydrophobic surface: 518.995	Hydrophilic surface: 20.637

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.