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MMsINC code: MMs03215628

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC(=O)C(N(N=O)C(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3O4/c1-8(17)16(15-20)12(13(18)19)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5143 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.31893	SlogP: 1.69347	Reactive groups: 0

Topological Properties
Globularity: 0.200485	Sterimol/B1: 2.22988	Sterimol/B2: 2.85519	Sterimol/B3: 4.93046
Sterimol/B4: 7.68237	Sterimol/L: 12.7353

Surface and Volume Properties
Accessible surface: 445.215	Positive charged surface: 242.603	Negative charged surface: 199.988	Volume: 243.875
Hydrophobic surface: 285.605	Hydrophilic surface: 159.61

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03215629
PUBCHEM-ZINC05159860