MMsINC Database Search


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

MMsINC code: MMs00104551

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(O)cc1

InChI:

InChI=1/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7948 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.4636	SlogP: 4.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0272338	Sterimol/B1: 2.70441	Sterimol/B2: 3.08985	Sterimol/B3: 3.09026
Sterimol/B4: 6.95764	Sterimol/L: 15.4618

Surface and Volume Properties
Accessible surface: 500.798	Positive charged surface: 280.06	Negative charged surface: 209.666	Volume: 255.25
Hydrophobic surface: 400.341	Hydrophilic surface: 100.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.