MMsINC Database Search


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

MMsINC code: MMs00632862

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1c(cccc1O)\C=N\c1cc(O)ccc1

InChI:

InChI=1/C13H11NO3/c15-11-5-2-4-10(7-11)14-8-9-3-1-6-12(16)13(9)17/h1-8,15-17H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1034 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.22377	SlogP: 2.554	Reactive groups: 0

Topological Properties
Globularity: 0.0320104	Sterimol/B1: 2.12396	Sterimol/B2: 2.60872	Sterimol/B3: 3.46943
Sterimol/B4: 5.338	Sterimol/L: 14.2021

Surface and Volume Properties
Accessible surface: 450.527	Positive charged surface: 273.732	Negative charged surface: 176.794	Volume: 216.375
Hydrophobic surface: 300.81	Hydrophilic surface: 149.717

Pharmacophoric Properties
Hydrogen bond donors: 3	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.