MMsINC Database Search


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MMsINC code: MMs02830596

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

s1c2ncnc(N)c2cc1-c1ccccc1

InChI:

InChI=1/C12H9N3S/c13-11-9-6-10(8-4-2-1-3-5-8)16-12(9)15-7-14-11/h1-7H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0107 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -4.97999	SlogP: 2.9405	Reactive groups: 0

Topological Properties
Globularity: 2.22422e-07	Sterimol/B1: 2.18082	Sterimol/B2: 2.18918	Sterimol/B3: 3.76515
Sterimol/B4: 4.51689	Sterimol/L: 13.8227

Surface and Volume Properties
Accessible surface: 421.231	Positive charged surface: 223.604	Negative charged surface: 191.737	Volume: 210.25
Hydrophobic surface: 275.441	Hydrophilic surface: 145.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.