MMsINC Database Search


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MMsINC code: MMs02395225

Type: Neutral
Formula: C₁₀H₈N₆

SMILES:

[nH]1ncc2c1nc(nc2N)-c1cccnc1

InChI:

InChI=1/C10H8N6/c11-8-7-5-13-16-10(7)15-9(14-8)6-2-1-3-12-4-6/h1-5H,(H3,11,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9766 kcal/mol

Physical Properties
Molecular Weight: 212.216 g/mol	logS: -2.79462	SlogP: 0.9971	Reactive groups: 0

Topological Properties
Globularity: 2.27824e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09848	Sterimol/B3: 3.68008
Sterimol/B4: 5.31628	Sterimol/L: 13.1004

Surface and Volume Properties
Accessible surface: 395.405	Positive charged surface: 285.45	Negative charged surface: 98.286	Volume: 192
Hydrophobic surface: 229.271	Hydrophilic surface: 166.134

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.