MMsINC Database Search


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MMsINC code: MMs00090789

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

s1c2ncnc(-n3nc(cc3C)C)c2cc1CC

InChI:

InChI=1/C13H14N4S/c1-4-10-6-11-12(14-7-15-13(11)18-10)17-9(3)5-8(2)16-17/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0556 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -4.15978	SlogP: 3.05621	Reactive groups: 0

Topological Properties
Globularity: 0.0415407	Sterimol/B1: 2.06007	Sterimol/B2: 3.4475	Sterimol/B3: 4.62773
Sterimol/B4: 6.89433	Sterimol/L: 13.0423

Surface and Volume Properties
Accessible surface: 485.505	Positive charged surface: 309.178	Negative charged surface: 170.867	Volume: 246.25
Hydrophobic surface: 379.654	Hydrophilic surface: 105.851

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.