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MMsINC code: MMs02131257

Type: Neutral
Formula: C₁₅H₁₆N₄O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)Nc1nc(N)ccc1

InChI:

InChI=1/C15H16N4O2S/c1-2-21-14(20)10-6-8-11(9-7-10)17-15(22)19-13-5-3-4-12(16)18-13/h3-9H,2H2,1H3,(H4,16,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.695 kcal/mol

Physical Properties
Molecular Weight: 316.385 g/mol	logS: -4.26289	SlogP: 2.6494	Reactive groups: 0

Topological Properties
Globularity: 0.0229395	Sterimol/B1: 2.52897	Sterimol/B2: 4.09575	Sterimol/B3: 4.12701
Sterimol/B4: 4.66325	Sterimol/L: 19.2057

Surface and Volume Properties
Accessible surface: 567.346	Positive charged surface: 359.976	Negative charged surface: 207.37	Volume: 290.125
Hydrophobic surface: 347.821	Hydrophilic surface: 219.525

Pharmacophoric Properties
Hydrogen bond donors: 3	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.