MMsINC Database Search


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MMsINC code: MMs02745896

Type: Neutral
Formula: C₉H₁₀N₄OS

SMILES:

S\1CC(=O)N(N)/C/1=N\Nc1ccccc1

InChI:

InChI=1/C9H10N4OS/c10-13-8(14)6-15-9(13)12-11-7-4-2-1-3-5-7/h1-5,11H,6,10H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2128 kcal/mol

Physical Properties
Molecular Weight: 222.272 g/mol	logS: -2.94295	SlogP: 0.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0101741	Sterimol/B1: 2.25561	Sterimol/B2: 2.5042	Sterimol/B3: 3.93687
Sterimol/B4: 4.01663	Sterimol/L: 13.5513

Surface and Volume Properties
Accessible surface: 417.016	Positive charged surface: 227.601	Negative charged surface: 189.415	Volume: 195
Hydrophobic surface: 250.403	Hydrophilic surface: 166.613

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

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Ions/Tautomers related molecules: no related molecules available.