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IBS-ZINC02273329

MMsINC code: MMs01820946

Type: Tautomer
Formula: C₉H₁₃N₃+2

SMILES:

[nH+]1c2c(n(C)c1C)cc[n+](c2)C

InChI:

InChI=1/C9H12N3/c1-7-10-8-6-11(2)5-4-9(8)12(7)3/h4-6H,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5458 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -0.27797	SlogP: 0.84372	Reactive groups: 0

Topological Properties
Globularity: 0.0263439	Sterimol/B1: 2.44619	Sterimol/B2: 2.49241	Sterimol/B3: 2.63293
Sterimol/B4: 5.32938	Sterimol/L: 11.2811

Surface and Volume Properties
Accessible surface: 370.197	Positive charged surface: 326.862	Negative charged surface: 43.3352	Volume: 172.625
Hydrophobic surface: 241.316	Hydrophilic surface: 128.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

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Parent related molecule:

MMs01820945
IBS-ZINC02273329