MMsINC Database Search


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

MMsINC code: MMs02648441

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C)c1c2c(nccc2C)c(N)cc1OC

InChI:

InChI=1/C12H14N2O2/c1-7-4-5-14-11-8(13)6-9(15-2)12(16-3)10(7)11/h4-6H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.664 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.26898	SlogP: 2.14262	Reactive groups: 0

Topological Properties
Globularity: 0.050906	Sterimol/B1: 2.16475	Sterimol/B2: 3.22314	Sterimol/B3: 3.87812
Sterimol/B4: 6.69098	Sterimol/L: 11.5513

Surface and Volume Properties
Accessible surface: 414.58	Positive charged surface: 333.245	Negative charged surface: 77.142	Volume: 211.75
Hydrophobic surface: 331.726	Hydrophilic surface: 82.854

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: no related molecules available.