MMsINC Database Search


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MMsINC code: MMs02127905

Type: Neutral
Formula: C₁₃H₉N₃S

SMILES:

s1cc(nc1-c1cccnc1)-c1cccnc1

InChI:

InChI=1/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5558 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -2.81907	SlogP: 3.2671	Reactive groups: 0

Topological Properties
Globularity: 3.8533e-07	Sterimol/B1: 2.1846	Sterimol/B2: 2.1854	Sterimol/B3: 2.55044
Sterimol/B4: 6.26618	Sterimol/L: 14.7905

Surface and Volume Properties
Accessible surface: 444.923	Positive charged surface: 276.512	Negative charged surface: 168.411	Volume: 223.25
Hydrophobic surface: 400.48	Hydrophilic surface: 44.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.