MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02143928

Type: Neutral
Formula: C₁₃H₁₀N₈S

SMILES:

S(c1nnc(n1C)-c1ccncc1)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C13H10N8S/c1-21-11(8-2-4-16-5-3-8)19-20-13(21)22-12-17-7-9(6-14)10(15)18-12/h2-5,7H,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5828 kcal/mol

Physical Properties
Molecular Weight: 310.345 g/mol	logS: -4.63958	SlogP: 1.63138	Reactive groups: 0

Topological Properties
Globularity: 0.00550861	Sterimol/B1: 2.1472	Sterimol/B2: 2.17709	Sterimol/B3: 2.59894
Sterimol/B4: 6.72601	Sterimol/L: 16.7582

Surface and Volume Properties
Accessible surface: 519.633	Positive charged surface: 344.312	Negative charged surface: 175.32	Volume: 269
Hydrophobic surface: 298.975	Hydrophilic surface: 220.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.