MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00091458

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ccc(O)cc1O

InChI:

InChI=1/C15H13N3O2S/c1-9-2-5-14(16-7-9)18-15-17-12(8-21-15)11-4-3-10(19)6-13(11)20/h2-8,19-20H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3624 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.36144	SlogP: 3.66832	Reactive groups: 0

Topological Properties
Globularity: 0.00428446	Sterimol/B1: 2.12703	Sterimol/B2: 2.49279	Sterimol/B3: 3.40377
Sterimol/B4: 4.90091	Sterimol/L: 17.9026

Surface and Volume Properties
Accessible surface: 530.587	Positive charged surface: 320.185	Negative charged surface: 210.403	Volume: 271.125
Hydrophobic surface: 390.96	Hydrophilic surface: 139.627

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.