MMsINC Database Search


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MMsINC code: MMs00732609

Type: Neutral
Formula: C₁₈H₁₅IN₂O₄

SMILES:

Ic1cc(NC(=O)c2cc3c(cc2)C(=O)N(CCOC)C3=O)ccc1

InChI:

InChI=1/C18H15IN2O4/c1-25-8-7-21-17(23)14-6-5-11(9-15(14)18(21)24)16(22)20-13-4-2-3-12(19)10-13/h2-6,9-10H,7-8H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6713 kcal/mol

Physical Properties
Molecular Weight: 450.232 g/mol	logS: -5.03888	SlogP: 2.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0539414	Sterimol/B1: 2.27128	Sterimol/B2: 3.3443	Sterimol/B3: 6.22556
Sterimol/B4: 6.56153	Sterimol/L: 18.2389

Surface and Volume Properties
Accessible surface: 617.928	Positive charged surface: 338.331	Negative charged surface: 279.598	Volume: 332.375
Hydrophobic surface: 505.187	Hydrophilic surface: 112.741

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.