MMsINC Database Search


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

MMsINC code: MMs00362227

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1\N=C\N(C)C)CC

InChI:

InChI=1/C15H19N3O2/c1-5-20-15(19)14-13(16-9-18(3)4)11-8-10(2)6-7-12(11)17-14/h6-9,17H,5H2,1-4H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5483 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.09771	SlogP: 2.87442	Reactive groups: 0

Topological Properties
Globularity: 0.0666711	Sterimol/B1: 3.35087	Sterimol/B2: 3.49475	Sterimol/B3: 3.52773
Sterimol/B4: 8.98803	Sterimol/L: 15.2023

Surface and Volume Properties
Accessible surface: 554.927	Positive charged surface: 418.136	Negative charged surface: 131.999	Volume: 278
Hydrophobic surface: 469.723	Hydrophilic surface: 85.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.