MMsINC Database Search


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

MMsINC code: MMs03206170

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

Oc1cc(ccc1O)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C14H10N2O2/c17-13-6-5-9(7-14(13)18)12-8-15-10-3-1-2-4-11(10)16-12/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6754 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.35536	SlogP: 2.708	Reactive groups: 0

Topological Properties
Globularity: 0.00319262	Sterimol/B1: 2.097	Sterimol/B2: 2.39048	Sterimol/B3: 4.0676
Sterimol/B4: 4.19068	Sterimol/L: 14.7755

Surface and Volume Properties
Accessible surface: 438.002	Positive charged surface: 253.888	Negative charged surface: 179.101	Volume: 221.375
Hydrophobic surface: 302.69	Hydrophilic surface: 135.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.