MMsINC Database Search


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MMsINC code: MMs00432629

Type: Neutral
Formula: C₁₅H₁₃N₅OS

SMILES:

s1c2c(nc1N\N=C(\N=Nc1ccccc1O)/C)cccc2

InChI:

InChI=1/C15H13N5OS/c1-10(17-19-11-6-2-4-8-13(11)21)18-20-15-16-12-7-3-5-9-14(12)22-15/h2-9,21H,1H3,(H,16,20)/b18-10-,19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9124 kcal/mol

Physical Properties
Molecular Weight: 311.369 g/mol	logS: -4.38931	SlogP: 4.5311	Reactive groups: 0

Topological Properties
Globularity: 0.00330825	Sterimol/B1: 2.06095	Sterimol/B2: 2.15558	Sterimol/B3: 2.4838
Sterimol/B4: 8.29485	Sterimol/L: 18.1602

Surface and Volume Properties
Accessible surface: 569.105	Positive charged surface: 310.367	Negative charged surface: 258.738	Volume: 285
Hydrophobic surface: 450.36	Hydrophilic surface: 118.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.