MMsINC Database Search


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MMsINC code: MMs01243653

Type: Neutral
Formula: C₁₃H₁₀INO

SMILES:

Ic1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C13H10INO/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10/h1-9H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1892 kcal/mol

Physical Properties
Molecular Weight: 323.133 g/mol	logS: -4.34639	SlogP: 3.5435	Reactive groups: 0

Topological Properties
Globularity: 0.015593	Sterimol/B1: 2.5394	Sterimol/B2: 3.05026	Sterimol/B3: 3.99297
Sterimol/B4: 5.25544	Sterimol/L: 14.238

Surface and Volume Properties
Accessible surface: 454.157	Positive charged surface: 192.629	Negative charged surface: 261.528	Volume: 230.875
Hydrophobic surface: 422.961	Hydrophilic surface: 31.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.