MMsINC Database Search


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MMsINC code: MMs02388411

Type: Tautomer
Formula: C₁₀H₇N₅S

SMILES:

S(c1ncnc2[nH]cnc12)c1ncccc1

InChI:

InChI=1/C10H7N5S/c1-2-4-11-7(3-1)16-10-8-9(13-5-12-8)14-6-15-10/h1-6H,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5862 kcal/mol

Physical Properties
Molecular Weight: 229.267 g/mol	logS: -3.68158	SlogP: 1.8991	Reactive groups: 0

Topological Properties
Globularity: 1.81492e-06	Sterimol/B1: 2.17675	Sterimol/B2: 2.19325	Sterimol/B3: 3.25412
Sterimol/B4: 5.29049	Sterimol/L: 13.239

Surface and Volume Properties
Accessible surface: 411.956	Positive charged surface: 285.363	Negative charged surface: 126.593	Volume: 201.625
Hydrophobic surface: 258.038	Hydrophilic surface: 153.918

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02388410
NCID-ZINC04430741