MMsINC Database Search


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MMsINC code: MMs01732205

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

S(C)c1nccc(Nc2ccccc2)c1C#N

InChI:

InChI=1/C13H11N3S/c1-17-13-11(9-14)12(7-8-15-13)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3274 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -3.43065	SlogP: 3.41878	Reactive groups: 0

Topological Properties
Globularity: 0.0350715	Sterimol/B1: 2.58302	Sterimol/B2: 2.96038	Sterimol/B3: 3.66622
Sterimol/B4: 5.93683	Sterimol/L: 14.8884

Surface and Volume Properties
Accessible surface: 464.279	Positive charged surface: 261.774	Negative charged surface: 202.505	Volume: 230.25
Hydrophobic surface: 342.262	Hydrophilic surface: 122.017

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.