MMsINC Database Search


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MMsINC code: MMs01622477

Type: Neutral
Formula: C₁₈H₁₅N₅OS

SMILES:

S(CC(=O)Nc1ccc(N=Nc2ccccc2)cc1)c1ncccn1

InChI:

InChI=1/C18H15N5OS/c24-17(13-25-18-19-11-4-12-20-18)21-14-7-9-16(10-8-14)23-22-15-5-2-1-3-6-15/h1-12H,13H2,(H,21,24)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2073 kcal/mol

Physical Properties
Molecular Weight: 349.418 g/mol	logS: -5.80011	SlogP: 4.6228	Reactive groups: 0

Topological Properties
Globularity: 0.00559844	Sterimol/B1: 2.70593	Sterimol/B2: 2.72778	Sterimol/B3: 3.50083
Sterimol/B4: 4.35905	Sterimol/L: 22.7826

Surface and Volume Properties
Accessible surface: 633.77	Positive charged surface: 374.841	Negative charged surface: 258.929	Volume: 324.125
Hydrophobic surface: 524.654	Hydrophilic surface: 109.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.