MMsINC Database Search


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MMsINC code: MMs03427959

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

o1c2c(nc1CNC1=CC(C(OCC)=O)=C(NC1=O)C)cccc2

InChI:

InChI=1/C17H17N3O4/c1-3-23-17(22)11-8-13(16(21)19-10(11)2)18-9-15-20-12-6-4-5-7-14(12)24-15/h4-8,18H,3,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.644 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.80369	SlogP: 2.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0361954	Sterimol/B1: 2.14173	Sterimol/B2: 3.88352	Sterimol/B3: 4.0272
Sterimol/B4: 9.09397	Sterimol/L: 16.5312

Surface and Volume Properties
Accessible surface: 593.457	Positive charged surface: 386.195	Negative charged surface: 207.262	Volume: 300
Hydrophobic surface: 422.33	Hydrophilic surface: 171.127

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.