MMsINC Database Search


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MMsINC code: MMs01664172

Type: Neutral
Formula: C₁₄H₁₀IN₃O

SMILES:

Ic1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H10IN3O/c15-10-5-3-4-9(8-10)13(19)18-14-16-11-6-1-2-7-12(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)=34.3853 kcal/mol

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

Topological Properties
Globularity: 2.79922e-07	Sterimol/B1: 2.35411	Sterimol/B2: 2.36189	Sterimol/B3: 3.13451
Sterimol/B4: 6.21816	Sterimol/L: 15.9516

Surface and Volume Properties
Accessible surface: 508.955	Positive charged surface: 219.282	Negative charged surface: 289.673	Volume: 258.125
Hydrophobic surface: 410.714	Hydrophilic surface: 98.241

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.