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MMsINC code: MMs01949821

Type: Tautomer
Formula: C₁₆H₁₂N₆

SMILES:

[nH]1c2c(nc1N\N=C\c1cc3nccnc3cc1)cccc2

InChI:

InChI=1/C16H12N6/c1-2-4-14-13(3-1)20-16(21-14)22-19-10-11-5-6-12-15(9-11)18-8-7-17-12/h1-10H,(H2,20,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4997 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -3.32755	SlogP: 2.9521	Reactive groups: 0

Topological Properties
Globularity: 1.8409e-07	Sterimol/B1: 2.09806	Sterimol/B2: 2.1026	Sterimol/B3: 3.71669
Sterimol/B4: 4.47491	Sterimol/L: 18.8051

Surface and Volume Properties
Accessible surface: 540.481	Positive charged surface: 353.831	Negative charged surface: 186.651	Volume: 271
Hydrophobic surface: 389.687	Hydrophilic surface: 150.794

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Parent related molecule:

MMs01949820
IBS-ZINC05455010