MMsINC Database Search


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MMsINC code: MMs02738638

Type: Neutral
Formula: C₁₅H₉N₃OS

SMILES:

s1cccc1C=1NC(=O)C(C#N)=C(C=1)c1cccnc1

InChI:

InChI=1/C15H9N3OS/c16-8-12-11(10-3-1-5-17-9-10)7-13(18-15(12)19)14-4-2-6-20-14/h1-7,9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3821 kcal/mol

Physical Properties
Molecular Weight: 279.323 g/mol	logS: -3.47002	SlogP: 2.59118	Reactive groups: 0

Topological Properties
Globularity: 0.045793	Sterimol/B1: 2.36939	Sterimol/B2: 3.52586	Sterimol/B3: 4.35959
Sterimol/B4: 6.26251	Sterimol/L: 14.53

Surface and Volume Properties
Accessible surface: 483.816	Positive charged surface: 245.739	Negative charged surface: 238.078	Volume: 252
Hydrophobic surface: 345.418	Hydrophilic surface: 138.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.