MMsINC Database Search


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MMsINC code: MMs02713037

Type: Neutral
Formula: C₁₂H₁₀N₄O₂S

SMILES:

S=C(Nc1cc2OCOc2cc1)Nc1nccnc1

InChI:

InChI=1/C12H10N4O2S/c19-12(16-11-6-13-3-4-14-11)15-8-1-2-9-10(5-8)18-7-17-9/h1-6H,7H2,(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.34 kcal/mol

Physical Properties
Molecular Weight: 274.304 g/mol	logS: -2.21877	SlogP: 2.0142	Reactive groups: 0

Topological Properties
Globularity: 0.0256513	Sterimol/B1: 2.097	Sterimol/B2: 3.27036	Sterimol/B3: 3.67362
Sterimol/B4: 4.38797	Sterimol/L: 16.1864

Surface and Volume Properties
Accessible surface: 466.813	Positive charged surface: 335.714	Negative charged surface: 131.099	Volume: 233.125
Hydrophobic surface: 299.953	Hydrophilic surface: 166.86

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.