MMsINC Database Search


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MMsINC code: MMs01373391

Type: Neutral
Formula: C₁₉H₁₂N₆OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C19H12N6OS/c26-19(25-18-16-17(21-9-20-16)22-10-23-18)12-8-14(15-6-3-7-27-15)24-13-5-2-1-4-11(12)13/h1-10H,(H2,20,21,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5183 kcal/mol

Physical Properties
Molecular Weight: 372.412 g/mol	logS: -6.35946	SlogP: 3.8819	Reactive groups: 0

Topological Properties
Globularity: 0.000702216	Sterimol/B1: 2.20893	Sterimol/B2: 2.35036	Sterimol/B3: 2.52767
Sterimol/B4: 11.3729	Sterimol/L: 15.2673

Surface and Volume Properties
Accessible surface: 596.361	Positive charged surface: 347.356	Negative charged surface: 243.469	Volume: 326.5
Hydrophobic surface: 433.884	Hydrophilic surface: 162.477

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.