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MMsINC code: MMs00452081

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)NC(C(CC)C)C(O)=O)C

InChI:

InChI=1/C16H20N4O4/c1-4-9(2)13(16(23)24)17-14(21)10(3)20-15(22)11-7-5-6-8-12(11)18-19-20/h5-10,13H,4H2,1-3H3,(H,17,21)(H,23,24)/t9-,10+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.767 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.49631	SlogP: 2.1451	Reactive groups: 0

Topological Properties
Globularity: 0.0872726	Sterimol/B1: 2.5596	Sterimol/B2: 3.01741	Sterimol/B3: 5.19674
Sterimol/B4: 7.35921	Sterimol/L: 16.4068

Surface and Volume Properties
Accessible surface: 575.889	Positive charged surface: 328.355	Negative charged surface: 247.534	Volume: 307.5
Hydrophobic surface: 382.109	Hydrophilic surface: 193.78

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00452082
AURORAFEINCHEMIE-ZINC02212219