MMsINC Database Search


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MMsINC code: MMs01350945

Type: Neutral
Formula: C₁₈H₁₄IN₃O₄

SMILES:

Ic1ccc(NC(=O)COC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H14IN3O4/c19-12-5-7-13(8-6-12)21-16(23)10-26-17(24)9-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11H,9-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1236 kcal/mol

Physical Properties
Molecular Weight: 463.231 g/mol	logS: -5.37786	SlogP: 2.5887	Reactive groups: 1

Topological Properties
Globularity: 0.0366529	Sterimol/B1: 2.18311	Sterimol/B2: 3.04015	Sterimol/B3: 4.32888
Sterimol/B4: 5.1958	Sterimol/L: 22.3891

Surface and Volume Properties
Accessible surface: 646.598	Positive charged surface: 328.876	Negative charged surface: 317.722	Volume: 338.875
Hydrophobic surface: 490.408	Hydrophilic surface: 156.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.