MMsINC Database Search


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

MMsINC code: MMs02314979

Type: Tautomer
Formula: C₁₁H₁₀N₆S

SMILES:

S(Cc1ccncc1)c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C11H10N6S/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-1-3-13-4-2-7/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)=19.245 kcal/mol

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

Topological Properties
Globularity: 0.0706982	Sterimol/B1: 2.43082	Sterimol/B2: 4.81378	Sterimol/B3: 4.88983
Sterimol/B4: 5.11011	Sterimol/L: 14.2133

Surface and Volume Properties
Accessible surface: 467.143	Positive charged surface: 348.355	Negative charged surface: 118.788	Volume: 228.75
Hydrophobic surface: 258.729	Hydrophilic surface: 208.414

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:

MMs02314978
NCID-ZINC01680980