MMsINC Database Search


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MMsINC code: MMs01735759

Type: Tautomer
Formula: C₁₃H₁₃N₃+2

SMILES:

[nH+]1c2c([nH]c1-c1cc[n+](cc1)C)cccc2

InChI:

InChI=1/C13H11N3/c1-16-8-6-10(7-9-16)13-14-11-4-2-3-5-12(11)15-13/h2-9H,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0306 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.07733	SlogP: 1.8327	Reactive groups: 0

Topological Properties
Globularity: 0.0152537	Sterimol/B1: 2.47988	Sterimol/B2: 2.48346	Sterimol/B3: 3.94943
Sterimol/B4: 3.94995	Sterimol/L: 14.5817

Surface and Volume Properties
Accessible surface: 442.616	Positive charged surface: 330.209	Negative charged surface: 112.407	Volume: 216.125
Hydrophobic surface: 317.076	Hydrophilic surface: 125.54

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

search links for this molecule:

Parent related molecule:

MMs01735758
IBS-ZINC00405546