MMsINC Database Search


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MMsINC code: MMs02315562

Type: Neutral
Formula: C₁₂H₁₂N₈

SMILES:

n1c(N)c2nc(-c3ccc(N)cc3)c(nc2nc1N)N

InChI:

InChI=1/C12H12N8/c13-6-3-1-5(2-4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,13H2,(H6,14,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2306 kcal/mol

Physical Properties
Molecular Weight: 268.284 g/mol	logS: -3.32696	SlogP: 0.4156	Reactive groups: 0

Topological Properties
Globularity: 0.0238753	Sterimol/B1: 2.097	Sterimol/B2: 3.50119	Sterimol/B3: 3.66965
Sterimol/B4: 5.96462	Sterimol/L: 15.6004

Surface and Volume Properties
Accessible surface: 482.913	Positive charged surface: 336.639	Negative charged surface: 143.207	Volume: 236.625
Hydrophobic surface: 134.395	Hydrophilic surface: 348.518

Pharmacophoric Properties
Hydrogen bond donors: 4	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.