MMsINC Database Search


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MMsINC code: MMs00078651

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1-c1cc(N)ccc1)cccc2

InChI:

InChI=1/C13H11N3/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3577 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -4.18673	SlogP: 2.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0198351	Sterimol/B1: 2.31516	Sterimol/B2: 2.82812	Sterimol/B3: 3.71884
Sterimol/B4: 4.41867	Sterimol/L: 13.7805

Surface and Volume Properties
Accessible surface: 430.204	Positive charged surface: 279.034	Negative charged surface: 151.17	Volume: 210.5
Hydrophobic surface: 302.095	Hydrophilic surface: 128.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs00078652
ASINEX-ZINC00122913