MMsINC Database Search


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MMsINC code: MMs01222421

Type: Ionized
Formula: C₁₁H₉N₂O₅-

SMILES:

O=C([O-])CNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H10N2O5/c14-10(12-7-11(15)16)6-3-8-1-4-9(5-2-8)13(17)18/h1-6H,7H2,(H,12,14)(H,15,16)/p-1/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2748 kcal/mol

Physical Properties
Molecular Weight: 249.202 g/mol	logS: -3.08335	SlogP: -0.5259	Reactive groups: 0

Topological Properties
Globularity: 0.0208945	Sterimol/B1: 2.45336	Sterimol/B2: 2.50747	Sterimol/B3: 2.91631
Sterimol/B4: 5.22943	Sterimol/L: 16.7395

Surface and Volume Properties
Accessible surface: 456.927	Positive charged surface: 196.745	Negative charged surface: 260.183	Volume: 212.125
Hydrophobic surface: 229.473	Hydrophilic surface: 227.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01222420
ENAMINE-ZINC00043546