MMsINC Database Search


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MMsINC code: MMs00618140

Type: Neutral
Formula: C₁₀H₁₀INO₂

SMILES:

Ic1cc(NC(=O)\C=C(/O)\C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7634 kcal/mol

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

Topological Properties
Globularity: 0.0172055	Sterimol/B1: 2.55911	Sterimol/B2: 2.71941	Sterimol/B3: 3.8713
Sterimol/B4: 5.7385	Sterimol/L: 13.2791

Surface and Volume Properties
Accessible surface: 433.156	Positive charged surface: 190.239	Negative charged surface: 242.917	Volume: 205.625
Hydrophobic surface: 360.113	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

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Ions/Tautomers related molecules

MMs00618143 CHEMBRIDGE-ZINC00449279	MMs00618141 CHEMBRIDGE-ZINC00449279	MMs00618142 CHEMBRIDGE-ZINC00449279
MMs00618144 CHEMBRIDGE-ZINC00449279