MMsINC Database Search


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MMsINC code: MMs02316094

Type: Tautomer
Formula: C₁₁H₁₀N₆S

SMILES:

S(Cc1cccnc1)c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C11H10N6S/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-2-1-3-13-4-7/h1-4,6H,5H2,(H3,12,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7069 kcal/mol

Physical Properties
Molecular Weight: 258.309 g/mol	logS: -3.63698	SlogP: 1.8888	Reactive groups: 0

Topological Properties
Globularity: 0.0554819	Sterimol/B1: 2.54042	Sterimol/B2: 4.57908	Sterimol/B3: 4.69557
Sterimol/B4: 5.43624	Sterimol/L: 14.8428

Surface and Volume Properties
Accessible surface: 467.834	Positive charged surface: 342.656	Negative charged surface: 125.178	Volume: 227.375
Hydrophobic surface: 261.106	Hydrophilic surface: 206.728

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

search links for this molecule:

Parent related molecule:

MMs02316093
NCID-ZINC01682319