MMsINC Database Search


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MMsINC code: MMs00317245

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

s1cc(nc1Nc1ncccn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H14N4O2S/c1-20-12-5-4-10(8-13(12)21-2)11-9-22-15(18-11)19-14-16-6-3-7-17-14/h3-9H,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.098 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -4.47711	SlogP: 3.3609	Reactive groups: 0

Topological Properties
Globularity: 0.00470102	Sterimol/B1: 2.38379	Sterimol/B2: 2.52998	Sterimol/B3: 3.25728
Sterimol/B4: 6.85062	Sterimol/L: 18.4351

Surface and Volume Properties
Accessible surface: 548.648	Positive charged surface: 399.537	Negative charged surface: 149.111	Volume: 285.125
Hydrophobic surface: 456.853	Hydrophilic surface: 91.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.