MMsINC Database Search


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

MMsINC code: MMs00111526

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1c(cccc1O)\C=N\c1ccc(O)cc1

InChI:

InChI=1/C13H11NO3/c15-11-6-4-10(5-7-11)14-8-9-2-1-3-12(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)=66.2591 kcal/mol

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

Topological Properties
Globularity: 0.0232517	Sterimol/B1: 2.31329	Sterimol/B2: 2.55909	Sterimol/B3: 3.02162
Sterimol/B4: 5.36292	Sterimol/L: 14.7978

Surface and Volume Properties
Accessible surface: 447.527	Positive charged surface: 270.479	Negative charged surface: 177.048	Volume: 215.375
Hydrophobic surface: 300.451	Hydrophilic surface: 147.076

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.