MMsINC Database Search


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MMsINC code: MMs00587150

Type: Neutral
Formula: C₁₂H₉N₅S

SMILES:

s1cc(nc1Nc1ncccn1)-c1cccnc1

InChI:

InChI=1/C12H9N5S/c1-3-9(7-13-4-1)10-8-18-12(16-10)17-11-14-5-2-6-15-11/h1-8H,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7612 kcal/mol

Physical Properties
Molecular Weight: 255.305 g/mol	logS: -3.11821	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 1.89925e-07	Sterimol/B1: 2.18429	Sterimol/B2: 2.18571	Sterimol/B3: 2.47696
Sterimol/B4: 5.36197	Sterimol/L: 16.2382

Surface and Volume Properties
Accessible surface: 461.634	Positive charged surface: 312.807	Negative charged surface: 148.826	Volume: 231.625
Hydrophobic surface: 370.592	Hydrophilic surface: 91.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.