MMsINC Database Search


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MMsINC code: MMs02750522

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

S1c2c(Cn3ncnc13)c(nc1c2cccc1)C

InChI:

InChI=1/C13H10N4S/c1-8-10-6-17-13(14-7-15-17)18-12(10)9-4-2-3-5-11(9)16-8/h2-5,7H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9558 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -3.75301	SlogP: 2.91402	Reactive groups: 0

Topological Properties
Globularity: 0.0248018	Sterimol/B1: 2.27776	Sterimol/B2: 2.51382	Sterimol/B3: 2.97534
Sterimol/B4: 7.41613	Sterimol/L: 13.7173

Surface and Volume Properties
Accessible surface: 435.059	Positive charged surface: 250.046	Negative charged surface: 179.421	Volume: 226.625
Hydrophobic surface: 323.311	Hydrophilic surface: 111.748

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.