MMsINC Database Search


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MMsINC code: MMs00103069

Type: Neutral
Formula: C₁₃H₁₂N₅+

SMILES:

[nH+]1c2c(n(\N=C\c3cccnc3)c1N)cccc2

InChI:

InChI=1/C13H11N5/c14-13-17-11-5-1-2-6-12(11)18(13)16-9-10-4-3-7-15-8-10/h1-9H,(H2,14,17)/p+1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9546 kcal/mol

Physical Properties
Molecular Weight: 238.274 g/mol	logS: -2.74582	SlogP: 1.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0472333	Sterimol/B1: 2.99137	Sterimol/B2: 3.02967	Sterimol/B3: 3.24589
Sterimol/B4: 7.22449	Sterimol/L: 14.4414

Surface and Volume Properties
Accessible surface: 465.936	Positive charged surface: 321.93	Negative charged surface: 144.006	Volume: 230.5
Hydrophobic surface: 321.064	Hydrophilic surface: 144.872

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

MMs00103070
ASINEX-ZINC00266111