MMsINC Database Search


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MMsINC code: MMs03584674

Type: Neutral
Formula: C₁₅H₁₃IN₂O₄

SMILES:

Ic1ccc(cc1OC)C(=O)N\N=C\c1ccc(O)cc1O

InChI:

InChI=1/C15H13IN2O4/c1-22-14-6-9(3-5-12(14)16)15(21)18-17-8-10-2-4-11(19)7-13(10)20/h2-8,19-20H,1H3,(H,18,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.893 kcal/mol

Physical Properties
Molecular Weight: 412.183 g/mol	logS: -3.85615	SlogP: 2.4749	Reactive groups: 0

Topological Properties
Globularity: 0.00423614	Sterimol/B1: 2.04418	Sterimol/B2: 2.37242	Sterimol/B3: 2.3906
Sterimol/B4: 7.03646	Sterimol/L: 18.6409

Surface and Volume Properties
Accessible surface: 578.971	Positive charged surface: 323.554	Negative charged surface: 255.417	Volume: 294.875
Hydrophobic surface: 420.393	Hydrophilic surface: 158.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.