MMsINC Database Search


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MMsINC code: MMs00603862

Type: Neutral
Formula: C₁₂H₁₀INO

SMILES:

Ic1[nH+]c(-c2ccc(cc2)C)c([O-])cc1

InChI:

InChI=1/C12H10INO/c1-8-2-4-9(5-3-8)12-10(15)6-7-11(13)14-12/h2-7,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.293 kcal/mol

Physical Properties
Molecular Weight: 311.122 g/mol	logS: -4.17273	SlogP: 3.22452	Reactive groups: 0

Topological Properties
Globularity: 0.0390564	Sterimol/B1: 3.00505	Sterimol/B2: 3.32822	Sterimol/B3: 4.53603
Sterimol/B4: 5.02812	Sterimol/L: 13.1021

Surface and Volume Properties
Accessible surface: 443.464	Positive charged surface: 178.02	Negative charged surface: 262.652	Volume: 220.75
Hydrophobic surface: 395.922	Hydrophilic surface: 47.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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: no related molecules available.