MMsINC Database Search


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MMsINC code: MMs02316266

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

n1c(nc2n(ncc2c1N)-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C16H12N6/c17-14-13-10-19-22(12-6-2-1-3-7-12)16(13)21-15(20-14)11-5-4-8-18-9-11/h1-10H,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6288 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -4.51249	SlogP: 2.4597	Reactive groups: 0

Topological Properties
Globularity: 0.02036	Sterimol/B1: 2.73288	Sterimol/B2: 2.77317	Sterimol/B3: 3.0292
Sterimol/B4: 8.1698	Sterimol/L: 14.6775

Surface and Volume Properties
Accessible surface: 513.433	Positive charged surface: 326.561	Negative charged surface: 175.1	Volume: 270
Hydrophobic surface: 395.714	Hydrophilic surface: 117.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.