MMsINC Database Search


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MMsINC code: MMs00828139

Type: Neutral
Formula: C₁₀H₉N₃OS

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(C)C1=N

InChI:

InChI=1/C10H9N3OS/c1-13-9(14)8(15-10(13)11)5-7-3-2-4-12-6-7/h2-6,11H,1H3/b8-5-,11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8198 kcal/mol

Physical Properties
Molecular Weight: 219.268 g/mol	logS: -1.92729	SlogP: 1.56247	Reactive groups: 0

Topological Properties
Globularity: 0.0153939	Sterimol/B1: 2.46198	Sterimol/B2: 2.5635	Sterimol/B3: 3.40001
Sterimol/B4: 4.92478	Sterimol/L: 13.0556

Surface and Volume Properties
Accessible surface: 407.812	Positive charged surface: 264.735	Negative charged surface: 143.078	Volume: 194.875
Hydrophobic surface: 262.424	Hydrophilic surface: 145.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.