MMsINC Database Search


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MMsINC code: MMs03169300

Type: Neutral
Formula: C₁₃H₁₂N₈O

SMILES:

O\N=C(\N)/c1nc2c(nc(nc2N)-c2ccccc2)nc1N

InChI:

InChI=1/C13H12N8O/c14-9-7(11(16)21-22)17-8-10(15)18-12(20-13(8)19-9)6-4-2-1-3-5-6/h1-5,22H,(H2,16,21)(H4,14,15,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.122 kcal/mol

Physical Properties
Molecular Weight: 296.294 g/mol	logS: -3.7942	SlogP: 0.3457	Reactive groups: 0

Topological Properties
Globularity: 0.0008056	Sterimol/B1: 2.10194	Sterimol/B2: 2.11622	Sterimol/B3: 3.94044
Sterimol/B4: 5.77834	Sterimol/L: 17.0532

Surface and Volume Properties
Accessible surface: 517.451	Positive charged surface: 337.078	Negative charged surface: 174.323	Volume: 260.5
Hydrophobic surface: 190.971	Hydrophilic surface: 326.48

Pharmacophoric Properties
Hydrogen bond donors: 4	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.