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MMsINC code: MMs01807249

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)NCCCCCC(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4835 kcal/mol

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

Topological Properties
Globularity: 0.0371811	Sterimol/B1: 2.20737	Sterimol/B2: 2.65339	Sterimol/B3: 4.84926
Sterimol/B4: 5.90068	Sterimol/L: 21.2971

Surface and Volume Properties
Accessible surface: 607.915	Positive charged surface: 378.344	Negative charged surface: 229.572	Volume: 308.75
Hydrophobic surface: 420.941	Hydrophilic surface: 186.974

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

MMs01807250
IBS-ZINC02221459