MMsINC Database Search


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

MMsINC code: MMs01120369

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(N(C)C)c1n(cnc1)Cc1ccccc1

InChI:

InChI=1/C13H15N3O/c1-15(2)13(17)12-8-14-10-16(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4334 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -1.84407	SlogP: 1.8996	Reactive groups: 0

Topological Properties
Globularity: 0.125981	Sterimol/B1: 2.80631	Sterimol/B2: 3.10353	Sterimol/B3: 3.71092
Sterimol/B4: 6.68839	Sterimol/L: 12.3874

Surface and Volume Properties
Accessible surface: 440.527	Positive charged surface: 324.971	Negative charged surface: 115.555	Volume: 229.375
Hydrophobic surface: 388.535	Hydrophilic surface: 51.992

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.