MMsINC Database Search


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

MMsINC code: MMs00174752

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

s1c2cc(ccc2nc1N)Cc1oc2cc(ccc2n1)C

InChI:

InChI=1/C16H13N3OS/c1-9-2-4-11-13(6-9)20-15(18-11)8-10-3-5-12-14(7-10)21-16(17)19-12/h2-7H,8H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2971 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -5.13129	SlogP: 3.91889	Reactive groups: 0

Topological Properties
Globularity: 0.103633	Sterimol/B1: 2.833	Sterimol/B2: 3.12035	Sterimol/B3: 5.23982
Sterimol/B4: 5.72956	Sterimol/L: 16.5864

Surface and Volume Properties
Accessible surface: 539.382	Positive charged surface: 318.691	Negative charged surface: 220.691	Volume: 270
Hydrophobic surface: 398.702	Hydrophilic surface: 140.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.