MMsINC Database Search


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MMsINC code: MMs00073043

Type: Ionized
Formula: C₁₁H₉N₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6296 kcal/mol

Physical Properties
Molecular Weight: 233.203 g/mol	logS: -1.79382	SlogP: -0.9952	Reactive groups: 0

Topological Properties
Globularity: 0.0451756	Sterimol/B1: 3.02934	Sterimol/B2: 3.20944	Sterimol/B3: 3.22236
Sterimol/B4: 4.96229	Sterimol/L: 13.9582

Surface and Volume Properties
Accessible surface: 421.22	Positive charged surface: 229.054	Negative charged surface: 192.166	Volume: 201.125
Hydrophobic surface: 183.375	Hydrophilic surface: 237.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00073042
ASINEX-ZINC00089152