MMsINC Database Search


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

MMsINC code: MMs02223895

Type: Neutral
Formula: C₉H₁₃N₂O₃+

SMILES:

Oc1c(\C=N\O)c(c[n+](C)c1C)CO

InChI:

InChI=1/C9H12N2O3/c1-6-9(13)8(3-10-14)7(5-12)4-11(6)2/h3-4,12-13H,5H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3348 kcal/mol

Physical Properties
Molecular Weight: 197.214 g/mol	logS: 0.45985	SlogP: 0.45112	Reactive groups: 0

Topological Properties
Globularity: 0.0347938	Sterimol/B1: 2.41051	Sterimol/B2: 2.4627	Sterimol/B3: 2.51073
Sterimol/B4: 7.52087	Sterimol/L: 11.1043

Surface and Volume Properties
Accessible surface: 395.205	Positive charged surface: 310.826	Negative charged surface: 84.3794	Volume: 185.875
Hydrophobic surface: 178.054	Hydrophilic surface: 217.151

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.