MMsINC Database Search


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MMsINC code: MMs01263739

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O=C1N(c2c(NC1=O)cc(cc2)C(O)=O)CC

InChI:

InChI=1/C11H10N2O4/c1-2-13-8-4-3-6(11(16)17)5-7(8)12-9(14)10(13)15/h3-5H,2H2,1H3,(H,12,14)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6713 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -2.12852	SlogP: 0.6898	Reactive groups: 0

Topological Properties
Globularity: 0.0441259	Sterimol/B1: 2.0525	Sterimol/B2: 2.39269	Sterimol/B3: 3.4017
Sterimol/B4: 7.07658	Sterimol/L: 12.0689

Surface and Volume Properties
Accessible surface: 412.987	Positive charged surface: 237.997	Negative charged surface: 174.99	Volume: 201.125
Hydrophobic surface: 184.32	Hydrophilic surface: 228.667

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

MMs01263740
ENAMINE-ZINC02633229