MMsINC Database Search


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MMsINC code: MMs00096015

Type: Neutral
Formula: C₁₃H₁₃N₄+

SMILES:

[nH+]1c2c([nH]c1-c1ccc(N)cc1N)cccc2

InChI:

InChI=1/C13H12N4/c14-8-5-6-9(10(15)7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8612 kcal/mol

Physical Properties
Molecular Weight: 225.275 g/mol	logS: -3.90761	SlogP: 1.8134	Reactive groups: 0

Topological Properties
Globularity: 0.0350439	Sterimol/B1: 2.52246	Sterimol/B2: 3.09096	Sterimol/B3: 3.11196
Sterimol/B4: 4.96889	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 444.763	Positive charged surface: 301.543	Negative charged surface: 143.22	Volume: 221.75
Hydrophobic surface: 277.731	Hydrophilic surface: 167.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00096016
ASINEX-ZINC00236875