MMsINC Database Search


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

MMsINC code: MMs01436227

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NCCC(C)C)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C13H17N3O/c1-9(2)5-6-14-13(17)10-3-4-11-12(7-10)16-8-15-11/h3-4,7-9H,5-6H2,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9069 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -3.51013	SlogP: 2.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0233403	Sterimol/B1: 2.44441	Sterimol/B2: 2.89706	Sterimol/B3: 3.60077
Sterimol/B4: 4.99419	Sterimol/L: 16.7817

Surface and Volume Properties
Accessible surface: 476.148	Positive charged surface: 328.799	Negative charged surface: 147.349	Volume: 235.75
Hydrophobic surface: 337.243	Hydrophilic surface: 138.905

Pharmacophoric Properties
Hydrogen bond donors: 3	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.