MMsINC Database Search


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

MMsINC code: MMs00540709

Type: Tautomer
Formula: C₁₀H₁₀N₂O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)\C=C(/O)\C

InChI:

InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-6,13H,1H3,(H,11,14)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9381 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.56446	SlogP: 1.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0174669	Sterimol/B1: 2.30392	Sterimol/B2: 2.6761	Sterimol/B3: 3.774
Sterimol/B4: 3.87343	Sterimol/L: 14.8749

Surface and Volume Properties
Accessible surface: 422.105	Positive charged surface: 205.159	Negative charged surface: 216.946	Volume: 193.375
Hydrophobic surface: 262.082	Hydrophilic surface: 160.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00540706
CHEMBLOCK-ZINC03885163