MMsINC Database Search


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

MMsINC code: MMs03024948

Type: Neutral
Formula: C₁₃H₁₈N₄

SMILES:

n1c2c(n(c1)CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C13H18N4/c1-15-6-8-16(9-7-15)11-17-10-14-12-4-2-3-5-13(12)17/h2-5,10H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3442 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -1.34871	SlogP: 1.5076	Reactive groups: 0

Topological Properties
Globularity: 0.100569	Sterimol/B1: 2.60789	Sterimol/B2: 2.61126	Sterimol/B3: 3.80736
Sterimol/B4: 6.23056	Sterimol/L: 13.2915

Surface and Volume Properties
Accessible surface: 451.745	Positive charged surface: 362.562	Negative charged surface: 89.1826	Volume: 237.375
Hydrophobic surface: 412.148	Hydrophilic surface: 39.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03024949
PUBCHEM-ZINC03623185