MMsINC Database Search


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MMsINC code: MMs02142565

Type: Neutral
Formula: C₁₇H₁₅N₃O₅

SMILES:

o1nc(cc1C)C(=O)Nc1cc(ccc1)COC(=O)c1noc(c1)C

InChI:

InChI=1/C17H15N3O5/c1-10-6-14(19-24-10)16(21)18-13-5-3-4-12(8-13)9-23-17(22)15-7-11(2)25-20-15/h3-8H,9H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5278 kcal/mol

Physical Properties
Molecular Weight: 341.323 g/mol	logS: -3.72982	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.0498128	Sterimol/B1: 2.45043	Sterimol/B2: 3.53237	Sterimol/B3: 3.78038
Sterimol/B4: 9.52509	Sterimol/L: 19.3875

Surface and Volume Properties
Accessible surface: 623.261	Positive charged surface: 323.326	Negative charged surface: 299.935	Volume: 303
Hydrophobic surface: 462.874	Hydrophilic surface: 160.387

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.