MMsINC Database Search


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MMsINC code: MMs00003007

Type: Neutral
Formula: C₁₂H₁₂N₅+

SMILES:

[nH+]1c2ncnc(NCc3ccccc3)c2[nH]c1

InChI:

InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5762 kcal/mol

Physical Properties
Molecular Weight: 226.263 g/mol	logS: -3.32317	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0784182	Sterimol/B1: 3.64385	Sterimol/B2: 3.64492	Sterimol/B3: 3.83911
Sterimol/B4: 5.55341	Sterimol/L: 14.1784

Surface and Volume Properties
Accessible surface: 456.365	Positive charged surface: 332.813	Negative charged surface: 123.552	Volume: 221.25
Hydrophobic surface: 263.151	Hydrophilic surface: 193.214

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00003008
ACROSORGANICS-ZINC00043479