MMsINC Database Search


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

MMsINC code: MMs02274917

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O1CCOC1c1cccnc1\C=N\O

InChI:

InChI=1/C9H10N2O3/c12-11-6-8-7(2-1-3-10-8)9-13-4-5-14-9/h1-3,6,9,12H,4-5H2/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4396 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -0.3894	SlogP: 1.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0562313	Sterimol/B1: 2.54814	Sterimol/B2: 2.87351	Sterimol/B3: 3.00811
Sterimol/B4: 7.68647	Sterimol/L: 11.1192

Surface and Volume Properties
Accessible surface: 390.018	Positive charged surface: 280.416	Negative charged surface: 109.602	Volume: 176.25
Hydrophobic surface: 254.686	Hydrophilic surface: 135.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.