MMsINC Database Search


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MMsINC code: MMs00867606

Type: Neutral
Formula: C₁₆H₁₄IN₃O

SMILES:

Ic1ccc(cc1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14IN3O/c17-12-7-5-11(6-8-12)16(21)18-10-9-15-19-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0013 kcal/mol

Physical Properties
Molecular Weight: 391.212 g/mol	logS: -4.60342	SlogP: 3.13997	Reactive groups: 0

Topological Properties
Globularity: 0.0214167	Sterimol/B1: 2.40244	Sterimol/B2: 3.38497	Sterimol/B3: 3.54295
Sterimol/B4: 3.85118	Sterimol/L: 20.0953

Surface and Volume Properties
Accessible surface: 578.968	Positive charged surface: 287.86	Negative charged surface: 291.107	Volume: 291.25
Hydrophobic surface: 490.142	Hydrophilic surface: 88.826

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.