MMsINC Database Search


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MMsINC code: MMs00116017

Type: Neutral
Formula: C₁₃H₁₃N₄+

SMILES:

[nH+]1c2c([nH]c1-c1cc(N)ccc1N)cccc2

InChI:

InChI=1/C13H12N4/c14-8-5-6-10(15)9(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)=51.8999 kcal/mol

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

Topological Properties
Globularity: 0.0447462	Sterimol/B1: 2.54809	Sterimol/B2: 3.25591	Sterimol/B3: 3.35937
Sterimol/B4: 5.5972	Sterimol/L: 13.7325

Surface and Volume Properties
Accessible surface: 447.278	Positive charged surface: 301.119	Negative charged surface: 146.159	Volume: 223
Hydrophobic surface: 280.616	Hydrophilic surface: 166.662

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

MMs00116018
ASINEX-ZINC00310673