MMsINC Database Search


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

MMsINC code: MMs00088750

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C(=O)CCc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C12H14N2O2/c1-2-16-12(15)8-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,2,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5154 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.28873	SlogP: 2.05857	Reactive groups: 1

Topological Properties
Globularity: 0.0301016	Sterimol/B1: 2.56335	Sterimol/B2: 3.2304	Sterimol/B3: 3.90949
Sterimol/B4: 4.45411	Sterimol/L: 16.5147

Surface and Volume Properties
Accessible surface: 469.547	Positive charged surface: 313.437	Negative charged surface: 156.11	Volume: 216.5
Hydrophobic surface: 364.152	Hydrophilic surface: 105.395

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.