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MMsINC code: MMs00126676

Type: Neutral
Formula: C₁₂H₁₁N₄+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6925 kcal/mol

Physical Properties
Molecular Weight: 211.248 g/mol	logS: -2.92859	SlogP: 1.6262	Reactive groups: 0

Topological Properties
Globularity: 4.01914e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10173	Sterimol/B3: 2.61041
Sterimol/B4: 5.41135	Sterimol/L: 14.6916

Surface and Volume Properties
Accessible surface: 418.216	Positive charged surface: 296.999	Negative charged surface: 121.217	Volume: 206.875
Hydrophobic surface: 275.804	Hydrophilic surface: 142.412

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

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Ions/Tautomers related molecules

MMs00126677
ASINEX-ZINC00378618