MMsINC Database Search


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

MMsINC code: MMs00363637

Type: Neutral
Formula: C₁₇H₁₂INO₂

SMILES:

Ic1ccccc1\C=C/1\N=C(OC\1=O)c1ccccc1C

InChI:

InChI=1/C17H12INO2/c1-11-6-2-4-8-13(11)16-19-15(17(20)21-16)10-12-7-3-5-9-14(12)18/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5012 kcal/mol

Physical Properties
Molecular Weight: 389.192 g/mol	logS: -6.52245	SlogP: 3.94412	Reactive groups: 0

Topological Properties
Globularity: 0.0185803	Sterimol/B1: 2.82192	Sterimol/B2: 2.83615	Sterimol/B3: 3.17105
Sterimol/B4: 7.54151	Sterimol/L: 14.9733

Surface and Volume Properties
Accessible surface: 520.391	Positive charged surface: 230.668	Negative charged surface: 289.723	Volume: 289.125
Hydrophobic surface: 442.763	Hydrophilic surface: 77.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.