MMsINC Database Search


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MMsINC code: MMs03219999

Type: Neutral
Formula: C₁₄H₁₀IN₃O

SMILES:

Ic1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H10IN3O/c15-10-7-5-9(6-8-10)13(19)18-14-16-11-3-1-2-4-12(11)17-14/h1-8H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5228 kcal/mol

Physical Properties
Molecular Weight: 363.158 g/mol	logS: -5.36783	SlogP: 3.4198	Reactive groups: 0

Topological Properties
Globularity: 2.77194e-07	Sterimol/B1: 2.35527	Sterimol/B2: 2.36073	Sterimol/B3: 3.11904
Sterimol/B4: 4.76341	Sterimol/L: 17.8377

Surface and Volume Properties
Accessible surface: 510.224	Positive charged surface: 217.807	Negative charged surface: 292.417	Volume: 258.875
Hydrophobic surface: 412.168	Hydrophilic surface: 98.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.