MMsINC Database Search


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MMsINC code: MMs01824759

Type: Neutral
Formula: C₁₄H₁₀INO₂

SMILES:

Ic1cc2c3c(n(c2cc1)CC(O)=O)cccc3

InChI:

InChI=1/C14H10INO2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5384 kcal/mol

Physical Properties
Molecular Weight: 351.143 g/mol	logS: -4.40283	SlogP: 3.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0686591	Sterimol/B1: 2.42592	Sterimol/B2: 2.89104	Sterimol/B3: 3.26895
Sterimol/B4: 8.6797	Sterimol/L: 13.2938

Surface and Volume Properties
Accessible surface: 474.433	Positive charged surface: 194.718	Negative charged surface: 268.858	Volume: 249.125
Hydrophobic surface: 384.507	Hydrophilic surface: 89.926

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

MMs01824760
IBS-ZINC02289978