MMsINC Database Search


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

MMsINC code: MMs02175037

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

Oc1ccccc1/C(=N/Cc1cccnc1)/C

InChI:

InChI=1/C14H14N2O/c1-11(13-6-2-3-7-14(13)17)16-10-12-5-4-8-15-9-12/h2-9,17H,10H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0941 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -1.93973	SlogP: 3.0628	Reactive groups: 0

Topological Properties
Globularity: 0.230262	Sterimol/B1: 2.39728	Sterimol/B2: 3.06329	Sterimol/B3: 4.90716
Sterimol/B4: 6.80487	Sterimol/L: 12.4554

Surface and Volume Properties
Accessible surface: 449.101	Positive charged surface: 287.671	Negative charged surface: 161.43	Volume: 231.75
Hydrophobic surface: 386.717	Hydrophilic surface: 62.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02175038
MAYBRIDGE-ZINC04552218