MMsINC Database Search


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

MMsINC code: MMs03912001

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O(C(=O)c1[n+]([O-])c2c([nH]1)cccc2)CC

InChI:

InChI=1/C10H10N2O3/c1-2-15-10(13)9-11-7-5-3-4-6-8(7)12(9)14/h3-6,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9912 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.67863	SlogP: 0.978	Reactive groups: 0

Topological Properties
Globularity: 0.0107549	Sterimol/B1: 2.37554	Sterimol/B2: 2.37652	Sterimol/B3: 3.24042
Sterimol/B4: 4.71054	Sterimol/L: 14.2237

Surface and Volume Properties
Accessible surface: 413.058	Positive charged surface: 228.267	Negative charged surface: 184.792	Volume: 189.75
Hydrophobic surface: 283.775	Hydrophilic surface: 129.283

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.