MMsINC Database Search


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MMsINC code: MMs00794554

Type: Neutral
Formula: C₁₀H₉N₃O₂S

SMILES:

S1C(C)C(=O)N=C1NC(=O)c1ccncc1

InChI:

InChI=1/C10H9N3O2S/c1-6-8(14)12-10(16-6)13-9(15)7-2-4-11-5-3-7/h2-6H,1H3,(H,12,13,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1213 kcal/mol

Physical Properties
Molecular Weight: 235.267 g/mol	logS: -2.66615	SlogP: 0.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0222115	Sterimol/B1: 2.4156	Sterimol/B2: 3.47722	Sterimol/B3: 3.61096
Sterimol/B4: 4.33739	Sterimol/L: 13.9945

Surface and Volume Properties
Accessible surface: 430.836	Positive charged surface: 257.347	Negative charged surface: 173.488	Volume: 201.875
Hydrophobic surface: 239.476	Hydrophilic surface: 191.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.