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MMsINC code: MMs00097183

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1N(CCCC(O)=O)C(=O)c2c1c(N)ccc2

InChI:

InChI=1/C12H12N2O4/c13-8-4-1-3-7-10(8)12(18)14(11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6,13H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3408 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.73514	SlogP: 0.7296	Reactive groups: 0

Topological Properties
Globularity: 0.0621876	Sterimol/B1: 3.18603	Sterimol/B2: 3.19274	Sterimol/B3: 3.80753
Sterimol/B4: 5.48428	Sterimol/L: 14.661

Surface and Volume Properties
Accessible surface: 456.824	Positive charged surface: 283.226	Negative charged surface: 173.597	Volume: 220.5
Hydrophobic surface: 233.696	Hydrophilic surface: 223.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00097184
ASINEX-ZINC00241015