MMsINC Database Search


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MMsINC code: MMs00881370

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

S(Cc1ccc(cc1)C#N)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H13N3S/c1-10-7-11(2)17-14(16-10)18-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5404 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.65649	SlogP: 3.52382	Reactive groups: 0

Topological Properties
Globularity: 0.0583239	Sterimol/B1: 2.00469	Sterimol/B2: 3.62883	Sterimol/B3: 3.63079
Sterimol/B4: 7.15236	Sterimol/L: 16.9449

Surface and Volume Properties
Accessible surface: 513.982	Positive charged surface: 289.899	Negative charged surface: 224.083	Volume: 254
Hydrophobic surface: 372.583	Hydrophilic surface: 141.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.