MMsINC Database Search


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MMsINC code: MMs02137573

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

S(C)c1nc(nc(Nc2ccccc2)c1C#N)C

InChI:

InChI=1/C13H12N4S/c1-9-15-12(11(8-14)13(16-9)18-2)17-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4201 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.8952	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0317956	Sterimol/B1: 1.97603	Sterimol/B2: 2.19134	Sterimol/B3: 3.20302
Sterimol/B4: 8.65585	Sterimol/L: 14.7867

Surface and Volume Properties
Accessible surface: 485.823	Positive charged surface: 267.586	Negative charged surface: 218.237	Volume: 244.5
Hydrophobic surface: 344.342	Hydrophilic surface: 141.481

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.