MMsINC Database Search


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MMsINC code: MMs00073042

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C11H10N2O4/c12-6-1-2-7-8(5-6)11(17)13(10(7)16)4-3-9(14)15/h1-2,5H,3-4,12H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8627 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -1.53337	SlogP: 0.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0409622	Sterimol/B1: 2.85406	Sterimol/B2: 3.13796	Sterimol/B3: 3.1886
Sterimol/B4: 4.92557	Sterimol/L: 14.6536

Surface and Volume Properties
Accessible surface: 426.957	Positive charged surface: 253.138	Negative charged surface: 173.819	Volume: 203
Hydrophobic surface: 191.217	Hydrophilic surface: 235.74

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

MMs00073043
ASINEX-ZINC00089152