MMsINC Database Search


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MMsINC code: MMs02241496

Type: Neutral
Formula: C₉H₉N₃O₂S

SMILES:

s1c2cc(OCC)ccc2nc1N=NO

InChI:

InChI=1/C9H9N3O2S/c1-2-14-6-3-4-7-8(5-6)15-9(10-7)11-12-13/h3-5H,2H2,1H3,(H,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.673 kcal/mol

Physical Properties
Molecular Weight: 223.256 g/mol	logS: -2.83871	SlogP: 3.1679	Reactive groups: 0

Topological Properties
Globularity: 0.00929524	Sterimol/B1: 2.37582	Sterimol/B2: 2.37652	Sterimol/B3: 3.90079
Sterimol/B4: 4.19194	Sterimol/L: 15.8254

Surface and Volume Properties
Accessible surface: 429.227	Positive charged surface: 222.919	Negative charged surface: 206.308	Volume: 192.625
Hydrophobic surface: 299.246	Hydrophilic surface: 129.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.