MMsINC Database Search


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MMsINC code: MMs00563136

Type: Neutral
Formula: C₁₉H₁₅N₄+

SMILES:

[nH+]1c(c([nH]c1-c1ccccc1)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C19H14N4/c1-2-8-14(9-3-1)19-22-17(15-10-4-6-12-20-15)18(23-19)16-11-5-7-13-21-16/h1-13H,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0412 kcal/mol

Physical Properties
Molecular Weight: 299.357 g/mol	logS: -4.86205	SlogP: 3.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0576332	Sterimol/B1: 3.5298	Sterimol/B2: 3.53855	Sterimol/B3: 6.02758
Sterimol/B4: 6.02907	Sterimol/L: 14.557

Surface and Volume Properties
Accessible surface: 557.61	Positive charged surface: 355.011	Negative charged surface: 202.599	Volume: 301.25
Hydrophobic surface: 492.822	Hydrophilic surface: 64.788

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

MMs00563137
CHEMBLOCK-ZINC04622505