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MMsINC code: MMs03481788

Type: Ionized
Formula: C₁₆H₁₆N₃O₄-

SMILES:

Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)C1CCCCC1

InChI:

InChI=1/C16H17N3O4/c20-14(9-4-2-1-3-5-9)19-18-13-11-8-10(16(22)23)6-7-12(11)17-15(13)21/h6-9,17,21H,1-5H2,(H,22,23)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9459 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -4.16471	SlogP: 2.4276	Reactive groups: 0

Topological Properties
Globularity: 0.0619822	Sterimol/B1: 3.62899	Sterimol/B2: 3.75534	Sterimol/B3: 4.41458
Sterimol/B4: 7.4774	Sterimol/L: 14.6013

Surface and Volume Properties
Accessible surface: 545.83	Positive charged surface: 305.527	Negative charged surface: 234.831	Volume: 284.25
Hydrophobic surface: 348.626	Hydrophilic surface: 197.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03481787
PUBCHEM-ZINC05997760