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MMsINC code: MMs00736968

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

OC(=O)c1ccc(cc1)\C=N\NC(=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H19N3O4/c20-14(18-13-4-2-1-3-5-13)15(21)19-17-10-11-6-8-12(9-7-11)16(22)23/h6-10,13H,1-5H2,(H,18,20)(H,19,21)(H,22,23)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5935 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.38336	SlogP: 1.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0188732	Sterimol/B1: 2.52778	Sterimol/B2: 2.9161	Sterimol/B3: 3.63204
Sterimol/B4: 5.33531	Sterimol/L: 20.5297

Surface and Volume Properties
Accessible surface: 584.424	Positive charged surface: 378.656	Negative charged surface: 205.769	Volume: 297.375
Hydrophobic surface: 366.132	Hydrophilic surface: 218.292

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00736969
CHEMBRIDGE-ZINC02892220