MMsINC Database Search


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

MMsINC code: MMs01732452

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C1NC(N2CCCCC2)=CN1c1ccccc1

InChI:

InChI=1/C14H17N3O/c18-14-15-13(16-9-5-2-6-10-16)11-17(14)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.853 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.51716	SlogP: 2.501	Reactive groups: 0

Topological Properties
Globularity: 0.030178	Sterimol/B1: 2.8728	Sterimol/B2: 3.23962	Sterimol/B3: 3.44947
Sterimol/B4: 5.34934	Sterimol/L: 14.8057

Surface and Volume Properties
Accessible surface: 470.249	Positive charged surface: 312.122	Negative charged surface: 158.127	Volume: 242.875
Hydrophobic surface: 381.784	Hydrophilic surface: 88.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.