MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01086419

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1)C(=O)N

InChI:

InChI=1/C8H8N2O4/c1-14-7-3-5(8(9)11)2-6(4-7)10(12)13/h2-4H,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7476 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -2.47761	SlogP: 0.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0112276	Sterimol/B1: 2.37455	Sterimol/B2: 2.37457	Sterimol/B3: 3.2586
Sterimol/B4: 6.27058	Sterimol/L: 11.6913

Surface and Volume Properties
Accessible surface: 371.743	Positive charged surface: 200.639	Negative charged surface: 171.103	Volume: 164.75
Hydrophobic surface: 175.573	Hydrophilic surface: 196.17

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.