MMsINC Database Search


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

MMsINC code: MMs02702974

Type: Neutral
Formula: C₁₀H₁₀INO₂

SMILES:

Ic1ccc(NC(=O)\C=C(/O)\C)cc1

InChI:

InChI=1/C10H10INO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-6,13H,1H3,(H,12,14)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0523 kcal/mol

Physical Properties
Molecular Weight: 303.099 g/mol	logS: -2.76575	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 0.016074	Sterimol/B1: 2.30152	Sterimol/B2: 2.53293	Sterimol/B3: 3.82208
Sterimol/B4: 3.91935	Sterimol/L: 15.1124

Surface and Volume Properties
Accessible surface: 430.477	Positive charged surface: 190.549	Negative charged surface: 239.928	Volume: 205.125
Hydrophobic surface: 357.434	Hydrophilic surface: 73.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02702975 PUBCHEM-ZINC00559596	MMs02702976 PUBCHEM-ZINC00559596	MMs02702978 PUBCHEM-ZINC00559596
MMs02702977 PUBCHEM-ZINC00559596