MMsINC Database Search


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

MMsINC code: MMs00043374

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

o1c(nc(CCO)c1C)-c1ccccc1

InChI:

InChI=1/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8389 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.18387	SlogP: 2.18479	Reactive groups: 0

Topological Properties
Globularity: 0.0379587	Sterimol/B1: 2.25423	Sterimol/B2: 2.79133	Sterimol/B3: 2.83871
Sterimol/B4: 6.3126	Sterimol/L: 13.7934

Surface and Volume Properties
Accessible surface: 437.406	Positive charged surface: 280.848	Negative charged surface: 156.558	Volume: 203.375
Hydrophobic surface: 357.876	Hydrophilic surface: 79.53

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.