MMsINC Database Search


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

MMsINC code: MMs00520595

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(N1CCCCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C13H15N3O/c17-13(16-8-4-1-5-9-16)12-10-6-2-3-7-11(10)14-15-12/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9295 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.61481	SlogP: 2.189	Reactive groups: 0

Topological Properties
Globularity: 0.0432799	Sterimol/B1: 2.49966	Sterimol/B2: 2.81655	Sterimol/B3: 3.48678
Sterimol/B4: 5.54838	Sterimol/L: 13.904

Surface and Volume Properties
Accessible surface: 438.131	Positive charged surface: 299.894	Negative charged surface: 132.834	Volume: 224.25
Hydrophobic surface: 358.214	Hydrophilic surface: 79.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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.