MMsINC Database Search


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MMsINC code: MMs01690246

Type: Neutral
Formula: C₇H₇N₃OS

SMILES:

S1C=Cn2cc(nc12)CC(=O)N

InChI:

InChI=1/C7H7N3OS/c8-6(11)3-5-4-10-1-2-12-7(10)9-5/h1-2,4H,3H2,(H2,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9354 kcal/mol

Physical Properties
Molecular Weight: 181.219 g/mol	logS: -1.56521	SlogP: 0.44477	Reactive groups: 0

Topological Properties
Globularity: 0.038591	Sterimol/B1: 2.37644	Sterimol/B2: 3.02756	Sterimol/B3: 3.30312
Sterimol/B4: 4.5394	Sterimol/L: 12.4641

Surface and Volume Properties
Accessible surface: 360.087	Positive charged surface: 192.873	Negative charged surface: 167.214	Volume: 156.125
Hydrophobic surface: 205.333	Hydrophilic surface: 154.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.