MMsINC Database Search


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MMsINC code: MMs02702978

Type: Tautomer
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)=52.6169 kcal/mol

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

Topological Properties
Globularity: 0.0510774	Sterimol/B1: 2.21136	Sterimol/B2: 2.43716	Sterimol/B3: 3.52206
Sterimol/B4: 5.00409	Sterimol/L: 14.5937

Surface and Volume Properties
Accessible surface: 430.091	Positive charged surface: 192.837	Negative charged surface: 237.254	Volume: 205.625
Hydrophobic surface: 346.934	Hydrophilic surface: 83.157

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:

Parent related molecule:

MMs02702974
PUBCHEM-ZINC00559596