MMsINC Database Search


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

MMsINC code: MMs01521389

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(CC(=O)NC(CC)C)c1ncnc2c1cccc2

InChI:

InChI=1/C14H17N3O2/c1-3-10(2)17-13(18)8-19-14-11-6-4-5-7-12(11)15-9-16-14/h4-7,9-10H,3,8H2,1-2H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1689 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.52482	SlogP: 1.9233	Reactive groups: 0

Topological Properties
Globularity: 0.0540166	Sterimol/B1: 2.22546	Sterimol/B2: 4.30901	Sterimol/B3: 5.30465
Sterimol/B4: 5.34323	Sterimol/L: 15.7059

Surface and Volume Properties
Accessible surface: 512.058	Positive charged surface: 348.185	Negative charged surface: 159.004	Volume: 255.125
Hydrophobic surface: 359.975	Hydrophilic surface: 152.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.