MMsINC Database Search


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MMsINC code: MMs02815492

Type: Neutral
Formula: C₁₈H₁₄N₈

SMILES:

n1c(cc(nc1N)-c1ncccc1)-c1nc(nc(c1)-c1ncccc1)N

InChI:

InChI=1/C18H14N8/c19-17-23-13(11-5-1-3-7-21-11)9-15(25-17)16-10-14(24-18(20)26-16)12-6-2-4-8-22-12/h1-10H,(H2,19,23,25)(H2,20,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1678 kcal/mol

Physical Properties
Molecular Weight: 342.366 g/mol	logS: -4.4115	SlogP: 2.222	Reactive groups: 0

Topological Properties
Globularity: 1.46068e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 5.51128
Sterimol/B4: 6.10853	Sterimol/L: 18.6027

Surface and Volume Properties
Accessible surface: 610.05	Positive charged surface: 415.534	Negative charged surface: 194.516	Volume: 316.25
Hydrophobic surface: 366.714	Hydrophilic surface: 243.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.