MMsINC Database Search


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

MMsINC code: MMs03132805

Type: Neutral
Formula: C₈H₉IN₂O₂

SMILES:

Ic1cc(ccc1OC)C(=O)NN

InChI:

InChI=1/C8H9IN2O2/c1-13-7-3-2-5(4-6(7)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3549 kcal/mol

Physical Properties
Molecular Weight: 292.076 g/mol	logS: -2.65883	SlogP: 0.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0104037	Sterimol/B1: 2.37555	Sterimol/B2: 2.38655	Sterimol/B3: 3.63261
Sterimol/B4: 6.00232	Sterimol/L: 13.1366

Surface and Volume Properties
Accessible surface: 404.048	Positive charged surface: 214.43	Negative charged surface: 189.618	Volume: 188
Hydrophobic surface: 274.217	Hydrophilic surface: 129.831

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:

Ions/Tautomers related molecules: no related molecules available.