MMsINC Database Search


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MMsINC code: MMs02257264

Type: Neutral
Formula: C₁₀H₇N₈+

SMILES:

[nH+]1c2ncnc(c2[nH]c1)-c1[nH]c2ncncc2n1

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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7669 kcal/mol

Physical Properties
Molecular Weight: 239.222 g/mol	logS: -4.18907	SlogP: 0.1053	Reactive groups: 0

Topological Properties
Globularity: 6.06294e-08	Sterimol/B1: 2.09711	Sterimol/B2: 2.09816	Sterimol/B3: 2.87515
Sterimol/B4: 6.53986	Sterimol/L: 13.7427

Surface and Volume Properties
Accessible surface: 423.606	Positive charged surface: 346.221	Negative charged surface: 77.385	Volume: 206
Hydrophobic surface: 144.948	Hydrophilic surface: 278.658

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules

MMs02257266
NCID-ZINC01604940