MMsINC Database Search


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MMsINC code: MMs02403335

Type: Neutral
Formula: C₁₂H₁₃N₆+

SMILES:

[nH+]1c2ncnc(N)c2[nH]c1-c1cc(N)c(cc1)C

InChI:

InChI=1/C12H12N6/c1-6-2-3-7(4-8(6)13)11-17-9-10(14)15-5-16-12(9)18-11/h2-5H,13H2,1H3,(H3,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6946 kcal/mol

Physical Properties
Molecular Weight: 241.278 g/mol	logS: -4.0467	SlogP: 0.91182	Reactive groups: 0

Topological Properties
Globularity: 0.0185527	Sterimol/B1: 2.39763	Sterimol/B2: 2.63142	Sterimol/B3: 3.26326
Sterimol/B4: 4.78519	Sterimol/L: 14.1319

Surface and Volume Properties
Accessible surface: 465.08	Positive charged surface: 335.109	Negative charged surface: 129.971	Volume: 226.75
Hydrophobic surface: 203.249	Hydrophilic surface: 261.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02403336
NCID-ZINC04773468