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MMsINC code: MMs00847644

Type: Neutral
Formula: C₁₃H₁₃N₄+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1-c1cc(N)ccc1

InChI:

InChI=1/C13H12N4/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(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)=45.802 kcal/mol

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

Topological Properties
Globularity: 0.0166914	Sterimol/B1: 2.097	Sterimol/B2: 2.57362	Sterimol/B3: 3.1068
Sterimol/B4: 5.62272	Sterimol/L: 14.6592

Surface and Volume Properties
Accessible surface: 450.495	Positive charged surface: 307.208	Negative charged surface: 143.287	Volume: 221.375
Hydrophobic surface: 261.701	Hydrophilic surface: 188.794

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

MMs00847645
CHEMDIV-ZINC00262125