MMsINC Database Search


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

MMsINC code: MMs00066999

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)CC)C)CC

InChI:

InChI=1/C13H16N2O2/c1-4-15-9(3)14-11-8-10(6-7-12(11)15)13(16)17-5-2/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6774 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.72703	SlogP: 2.80772	Reactive groups: 0

Topological Properties
Globularity: 0.0268352	Sterimol/B1: 2.10112	Sterimol/B2: 2.35172	Sterimol/B3: 3.43887
Sterimol/B4: 5.96986	Sterimol/L: 15.2146

Surface and Volume Properties
Accessible surface: 478.431	Positive charged surface: 317.399	Negative charged surface: 161.032	Volume: 237
Hydrophobic surface: 367.749	Hydrophilic surface: 110.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.