MMsINC Database Search


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MMsINC code: MMs01729161

Type: Neutral
Formula: C₁₃H₈N₄S

SMILES:

s1c2nc(ccc2c(N)c1C#N)-c1ccncc1

InChI:

InChI=1/C13H8N4S/c14-7-11-12(15)9-1-2-10(17-13(9)18-11)8-3-5-16-6-4-8/h1-6H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1574 kcal/mol

Physical Properties
Molecular Weight: 252.301 g/mol	logS: -3.75344	SlogP: 2.81218	Reactive groups: 0

Topological Properties
Globularity: 5.70886e-07	Sterimol/B1: 2.1833	Sterimol/B2: 2.1867	Sterimol/B3: 2.46142
Sterimol/B4: 5.89378	Sterimol/L: 15.1099

Surface and Volume Properties
Accessible surface: 444.47	Positive charged surface: 245.036	Negative charged surface: 188.363	Volume: 228.5
Hydrophobic surface: 281.548	Hydrophilic surface: 162.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.