MMsINC Database Search


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MMsINC code: MMs01529680

Type: Tautomer
Formula: C₁₂H₁₂N₄+2

SMILES:

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

InChI:

InChI=1/C12H10N4/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)(H,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5583 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -3.21546	SlogP: 1.0453	Reactive groups: 0

Topological Properties
Globularity: 0.0145078	Sterimol/B1: 2.35733	Sterimol/B2: 2.64349	Sterimol/B3: 3.24727
Sterimol/B4: 4.61936	Sterimol/L: 14.4545

Surface and Volume Properties
Accessible surface: 428.677	Positive charged surface: 303.55	Negative charged surface: 125.127	Volume: 208.25
Hydrophobic surface: 249.954	Hydrophilic surface: 178.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs01529679
ENAMINE-ZINC03888595