MMsINC Database Search


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MMsINC code: MMs02343801

Type: Neutral
Formula: C₁₂H₁₂N₅+

SMILES:

[nH+]1c2ncnc(N(C)c3ccccc3)c2[nH]c1

InChI:

InChI=1/C12H11N5/c1-17(9-5-3-2-4-6-9)12-10-11(14-7-13-10)15-8-16-12/h2-8H,1H3,(H,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.88 kcal/mol

Physical Properties
Molecular Weight: 226.263 g/mol	logS: -3.51008	SlogP: 1.5399	Reactive groups: 0

Topological Properties
Globularity: 0.11216	Sterimol/B1: 2.00719	Sterimol/B2: 3.11342	Sterimol/B3: 3.54672
Sterimol/B4: 7.88466	Sterimol/L: 11.8336

Surface and Volume Properties
Accessible surface: 432.51	Positive charged surface: 331.103	Negative charged surface: 101.406	Volume: 219.125
Hydrophobic surface: 282.583	Hydrophilic surface: 149.927

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

MMs02343802
NCID-ZINC01718447