MMsINC Database Search


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MMsINC code: MMs01484385

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O(C)c1ccccc1C(=O)NC(=O)COC(=O)c1ncc(nc1)C

InChI:

InChI=1/C16H15N3O5/c1-10-7-18-12(8-17-10)16(22)24-9-14(20)19-15(21)11-5-3-4-6-13(11)23-2/h3-8H,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.39 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -2.0948	SlogP: 0.90702	Reactive groups: 0

Topological Properties
Globularity: 0.00427026	Sterimol/B1: 2.3731	Sterimol/B2: 2.51193	Sterimol/B3: 4.14516
Sterimol/B4: 5.85424	Sterimol/L: 19.6391

Surface and Volume Properties
Accessible surface: 593.136	Positive charged surface: 409.346	Negative charged surface: 183.79	Volume: 293.875
Hydrophobic surface: 443.041	Hydrophilic surface: 150.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.