MMsINC Database Search


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MMsINC code: MMs02101609

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NN)cccc2

InChI:

InChI=1/C10H11N3O2S/c11-13-9(14)5-8-10(15)12-6-3-1-2-4-7(6)16-8/h1-4,8H,5,11H2,(H,12,15)(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3928 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -2.89762	SlogP: 0.4794	Reactive groups: 0

Topological Properties
Globularity: 0.110954	Sterimol/B1: 2.35554	Sterimol/B2: 3.41734	Sterimol/B3: 4.66587
Sterimol/B4: 6.33657	Sterimol/L: 12.4189

Surface and Volume Properties
Accessible surface: 420.783	Positive charged surface: 238.097	Negative charged surface: 182.686	Volume: 205.5
Hydrophobic surface: 201.444	Hydrophilic surface: 219.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.