MMsINC Database Search


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

MMsINC code: MMs03525186

Type: Neutral
Formula: C₁₀H₁₃N₆+

SMILES:

[n+]12cc(n(c1cccc2)C)\C=N\N=C(N)N

InChI:

InChI=1/C10H13N6/c1-15-8(6-13-14-10(11)12)7-16-5-3-2-4-9(15)16/h2-7H,1H3,(H4,11,12,14)/q+1/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8303 kcal/mol

Physical Properties
Molecular Weight: 217.256 g/mol	logS: -2.16317	SlogP: -0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0044102	Sterimol/B1: 1.969	Sterimol/B2: 2.10543	Sterimol/B3: 2.51266
Sterimol/B4: 7.13637	Sterimol/L: 14.9456

Surface and Volume Properties
Accessible surface: 444.341	Positive charged surface: 351.316	Negative charged surface: 93.025	Volume: 210.875
Hydrophobic surface: 201.165	Hydrophilic surface: 243.176

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