MMsINC Database Search


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

MMsINC code: MMs02260251

Type: Neutral
Formula: C₇H₈N₄O₂S

SMILES:

S(C)c1nc2c(n1C)NC(=O)NC2=O

InChI:

InChI=1/C7H8N4O2S/c1-11-4-3(8-7(11)14-2)5(12)10-6(13)9-4/h1-2H3,(H2,9,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.46292 kcal/mol

Physical Properties
Molecular Weight: 212.233 g/mol	logS: -2.52345	SlogP: 0.7765	Reactive groups: 0

Topological Properties
Globularity: 0.0224027	Sterimol/B1: 1.969	Sterimol/B2: 2.3782	Sterimol/B3: 2.51256
Sterimol/B4: 7.42306	Sterimol/L: 12.3917

Surface and Volume Properties
Accessible surface: 378.877	Positive charged surface: 225.643	Negative charged surface: 153.234	Volume: 175
Hydrophobic surface: 171.588	Hydrophilic surface: 207.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.