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MMsINC code: MMs03481787

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

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)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0648 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -3.90426	SlogP: 3.7623	Reactive groups: 0

Topological Properties
Globularity: 0.0243557	Sterimol/B1: 3.042	Sterimol/B2: 3.10081	Sterimol/B3: 4.34961
Sterimol/B4: 5.31062	Sterimol/L: 17.3814

Surface and Volume Properties
Accessible surface: 554.971	Positive charged surface: 349.341	Negative charged surface: 199.543	Volume: 283.875
Hydrophobic surface: 360.043	Hydrophilic surface: 194.928

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03481788
PUBCHEM-ZINC05997760