MMsINC Database Search


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MMsINC code: MMs02308478

Type: Tautomer
Formula: C₈H₈N₄S

SMILES:

S(CC=C)c1[nH]c2ncncc2n1

InChI:

InChI=1/C8H8N4S/c1-2-3-13-8-11-6-4-9-5-10-7(6)12-8/h2,4-5H,1,3H2,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5356 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -3.59131	SlogP: 1.631	Reactive groups: 0

Topological Properties
Globularity: 0.0270999	Sterimol/B1: 2.29913	Sterimol/B2: 3.27672	Sterimol/B3: 3.66462
Sterimol/B4: 4.28442	Sterimol/L: 14.2463

Surface and Volume Properties
Accessible surface: 392.303	Positive charged surface: 263.057	Negative charged surface: 129.245	Volume: 173.125
Hydrophobic surface: 177.001	Hydrophilic surface: 215.302

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02308477
NCID-ZINC01672427