MMsINC Database Search


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MMsINC code: MMs02257265

Type: Tautomer
Formula: C₁₀H₆N₈

SMILES:

[nH]1c2ncncc2nc1-c1ncnc2nc[nH]c12

InChI:

InChI=1/C10H6N8/c1-5-8(14-2-11-1)18-10(17-5)7-6-9(15-3-12-6)16-4-13-7/h1-4H,(H,11,14,17,18)(H,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.662 kcal/mol

Physical Properties
Molecular Weight: 238.214 g/mol	logS: -4.21346	SlogP: 0.6862	Reactive groups: 0

Topological Properties
Globularity: 1.89619e-07	Sterimol/B1: 2.09719	Sterimol/B2: 2.09798	Sterimol/B3: 3.17457
Sterimol/B4: 6.26677	Sterimol/L: 13.1637

Surface and Volume Properties
Accessible surface: 408.557	Positive charged surface: 318.999	Negative charged surface: 89.5582	Volume: 200.875
Hydrophobic surface: 191.567	Hydrophilic surface: 216.99

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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:

MMs02257264
NCID-ZINC01604940