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MMsINC code: MMs00303198

Type: Neutral
Formula: C₁₈H₁₆N₄OS

SMILES:

s1cc(nc1Nc1ccc(O)cc1)-c1n2c(nc1C)C=C(C=C2)C

InChI:

InChI=1/C18H16N4OS/c1-11-7-8-22-16(9-11)19-12(2)17(22)15-10-24-18(21-15)20-13-3-5-14(23)6-4-13/h3-10,23H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2781 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.35323	SlogP: 4.65182	Reactive groups: 0

Topological Properties
Globularity: 0.0283181	Sterimol/B1: 2.91163	Sterimol/B2: 3.18957	Sterimol/B3: 3.57763
Sterimol/B4: 6.98364	Sterimol/L: 18.7053

Surface and Volume Properties
Accessible surface: 576.962	Positive charged surface: 323.848	Negative charged surface: 253.114	Volume: 312.375
Hydrophobic surface: 467.915	Hydrophilic surface: 109.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.