MMsINC Database Search


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MMsINC code: MMs01474513

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)NCC)=O)c1C

InChI:

InChI=1/C16H17N3O5/c1-3-17-16(22)18-12(20)9-23-15(21)13-10(2)24-19-14(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0838 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.84984	SlogP: 1.65252	Reactive groups: 0

Topological Properties
Globularity: 0.0346115	Sterimol/B1: 3.38753	Sterimol/B2: 3.66032	Sterimol/B3: 5.62401
Sterimol/B4: 6.92965	Sterimol/L: 17.5756

Surface and Volume Properties
Accessible surface: 605.203	Positive charged surface: 350.72	Negative charged surface: 254.483	Volume: 301.375
Hydrophobic surface: 418.28	Hydrophilic surface: 186.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.