MMsINC Database Search


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MMsINC code: MMs00093797

Type: Neutral
Formula: C₇H₆N₄OS

SMILES:

S1CCn2c3c(nc12)N=CNC3=O

InChI:

InChI=1/C7H6N4OS/c12-6-4-5(8-3-9-6)10-7-11(4)1-2-13-7/h3H,1-2H2,(H,8,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.20346 kcal/mol

Physical Properties
Molecular Weight: 194.218 g/mol	logS: -2.82212	SlogP: 0.6584	Reactive groups: 0

Topological Properties
Globularity: 0.0262496	Sterimol/B1: 2.37981	Sterimol/B2: 2.3823	Sterimol/B3: 3.51104
Sterimol/B4: 4.41785	Sterimol/L: 11.1494

Surface and Volume Properties
Accessible surface: 339.241	Positive charged surface: 216.01	Negative charged surface: 123.231	Volume: 158.125
Hydrophobic surface: 116.019	Hydrophilic surface: 223.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.