MMsINC Database Search


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

MMsINC code: MMs00096696

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O1CCN(CC1)c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C12H15N3O2/c1-16-9-2-3-10-11(8-9)14-12(13-10)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1899 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -2.67559	SlogP: 1.4081	Reactive groups: 0

Topological Properties
Globularity: 0.0271897	Sterimol/B1: 2.8367	Sterimol/B2: 3.05179	Sterimol/B3: 3.33126
Sterimol/B4: 4.49741	Sterimol/L: 14.9358

Surface and Volume Properties
Accessible surface: 454.688	Positive charged surface: 358.041	Negative charged surface: 96.6473	Volume: 223
Hydrophobic surface: 372.325	Hydrophilic surface: 82.363

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.