MMsINC Database Search


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MMsINC code: MMs00490337

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)Nc1ncccc1

InChI:

InChI=1/C13H13N3OS/c1-17-11-7-5-10(6-8-11)15-13(18)16-12-4-2-3-9-14-12/h2-9H,1H3,(H2,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.034 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -3.57219	SlogP: 2.8991	Reactive groups: 0

Topological Properties
Globularity: 0.0246215	Sterimol/B1: 2.5287	Sterimol/B2: 3.5109	Sterimol/B3: 3.74135
Sterimol/B4: 4.16467	Sterimol/L: 16.7357

Surface and Volume Properties
Accessible surface: 482.919	Positive charged surface: 320.046	Negative charged surface: 162.874	Volume: 242.875
Hydrophobic surface: 374.12	Hydrophilic surface: 108.799

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.