MMsINC Database Search


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MMsINC code: MMs00682156

Type: Ionized
Formula: C₁₇H₁₁INO₂-

SMILES:

Ic1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0992 kcal/mol

Physical Properties
Molecular Weight: 388.184 g/mol	logS: -6.06389	SlogP: 3.17832	Reactive groups: 0

Topological Properties
Globularity: 0.01799	Sterimol/B1: 2.5777	Sterimol/B2: 2.97741	Sterimol/B3: 3.76223
Sterimol/B4: 6.18612	Sterimol/L: 17.0445

Surface and Volume Properties
Accessible surface: 532.382	Positive charged surface: 208.632	Negative charged surface: 312.867	Volume: 286.375
Hydrophobic surface: 434.09	Hydrophilic surface: 98.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00682155
CHEMBRIDGE-ZINC01181033