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MMsINC code: MMs02388371

Type: Neutral
Formula: C₁₀H₁₁N₄+

SMILES:

[nH+]1c(c[nH]c1N=Nc1ccccc1)C

InChI:

InChI=1/C10H10N4/c1-8-7-11-10(12-8)14-13-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/p+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3372 kcal/mol

Physical Properties
Molecular Weight: 187.226 g/mol	logS: -2.77264	SlogP: 2.55262	Reactive groups: 0

Topological Properties
Globularity: 0.0829479	Sterimol/B1: 2.45882	Sterimol/B2: 3.00723	Sterimol/B3: 3.83121
Sterimol/B4: 4.57231	Sterimol/L: 14.3226

Surface and Volume Properties
Accessible surface: 420.291	Positive charged surface: 287.946	Negative charged surface: 132.346	Volume: 187.5
Hydrophobic surface: 329.692	Hydrophilic surface: 90.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02388372
NCID-ZINC04430702