MMsINC Database Search


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MMsINC code: MMs03470383

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccccc1

InChI:

InChI=1/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1488 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -5.33444	SlogP: 2.9454	Reactive groups: 0

Topological Properties
Globularity: 0.067093	Sterimol/B1: 3.60551	Sterimol/B2: 3.76131	Sterimol/B3: 4.62616
Sterimol/B4: 4.75266	Sterimol/L: 15.1259

Surface and Volume Properties
Accessible surface: 474.061	Positive charged surface: 290.292	Negative charged surface: 178.359	Volume: 246
Hydrophobic surface: 280.967	Hydrophilic surface: 193.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.