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MMsINC code: MMs01813809

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

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

InChI:

InChI=1/C16H20N4O4/c1-11(16(23)24)17-14(21)9-3-2-6-10-20-15(22)12-7-4-5-8-13(12)18-19-20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,21)(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8446 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -2.73757	SlogP: 2.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0453938	Sterimol/B1: 2.17966	Sterimol/B2: 3.60933	Sterimol/B3: 4.26818
Sterimol/B4: 5.29467	Sterimol/L: 20.8816

Surface and Volume Properties
Accessible surface: 612.231	Positive charged surface: 378.326	Negative charged surface: 233.905	Volume: 309.375
Hydrophobic surface: 427.859	Hydrophilic surface: 184.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01813810
IBS-ZINC02242352