MMsINC Database Search


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MMsINC code: MMs02865366

Type: Neutral
Formula: C₁₅H₁₅N₅OS

SMILES:

s1c(-c2nc(ncc2)Nc2ccc(O)cc2)c(nc1NC)C

InChI:

InChI=1/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9715 kcal/mol

Physical Properties
Molecular Weight: 313.385 g/mol	logS: -4.09305	SlogP: 3.39942	Reactive groups: 0

Topological Properties
Globularity: 0.0146328	Sterimol/B1: 2.19407	Sterimol/B2: 2.48797	Sterimol/B3: 2.89262
Sterimol/B4: 6.81029	Sterimol/L: 18.9861

Surface and Volume Properties
Accessible surface: 553.523	Positive charged surface: 379.632	Negative charged surface: 173.891	Volume: 287
Hydrophobic surface: 421.37	Hydrophilic surface: 132.153

Pharmacophoric Properties
Hydrogen bond donors: 3	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.