MMsINC Database Search


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

MMsINC code: MMs02818204

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

Oc1nc2c(cc1C(OCC)=O)cncc2

InChI:

InChI=1/C11H10N2O3/c1-2-16-11(15)8-5-7-6-12-4-3-9(7)13-10(8)14/h3-6H,2H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8723 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -1.37353	SlogP: 1.5121	Reactive groups: 0

Topological Properties
Globularity: 0.013426	Sterimol/B1: 2.40142	Sterimol/B2: 2.46484	Sterimol/B3: 3.122
Sterimol/B4: 6.06683	Sterimol/L: 14.2415

Surface and Volume Properties
Accessible surface: 423.46	Positive charged surface: 294.428	Negative charged surface: 123.497	Volume: 198.25
Hydrophobic surface: 274.845	Hydrophilic surface: 148.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.