MMsINC Database Search


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MMsINC code: MMs00780907

Type: Ionized
Formula: C₁₇H₁₁INO₂-

SMILES:

Ic1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H12INO2/c1-10-3-2-4-13-14(17(20)21)9-15(19-16(10)13)11-5-7-12(18)8-6-11/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)=68.9395 kcal/mol

Physical Properties
Molecular Weight: 388.184 g/mol	logS: -5.75044	SlogP: 3.17832	Reactive groups: 0

Topological Properties
Globularity: 0.0263813	Sterimol/B1: 2.26686	Sterimol/B2: 2.38963	Sterimol/B3: 3.14635
Sterimol/B4: 9.0116	Sterimol/L: 16.1264

Surface and Volume Properties
Accessible surface: 525.739	Positive charged surface: 203.698	Negative charged surface: 312.372	Volume: 287.875
Hydrophobic surface: 431.281	Hydrophilic surface: 94.458

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:

MMs00780906
CHEMBRIDGE-ZINC04725651