MMsINC Database Search


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

MMsINC code: MMs00403810

Type: Ionized
Formula: C₁₃H₁₉N₄O+

SMILES:

O1CC[NH+](CC1)Cc1nc2cc(N)ccc2n1C

InChI:

InChI=1/C13H18N4O/c1-16-12-3-2-10(14)8-11(12)15-13(16)9-17-4-6-18-7-5-17/h2-3,8H,4-7,9,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8535 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -1.38983	SlogP: 0.1962	Reactive groups: 0

Topological Properties
Globularity: 0.0805963	Sterimol/B1: 1.969	Sterimol/B2: 3.62311	Sterimol/B3: 3.69393
Sterimol/B4: 7.84636	Sterimol/L: 13.6381

Surface and Volume Properties
Accessible surface: 486.42	Positive charged surface: 395.92	Negative charged surface: 90.4995	Volume: 250.25
Hydrophobic surface: 379.353	Hydrophilic surface: 107.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00403809
ASINEX-ZINC04911357