MMsINC Database Search


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MMsINC code: MMs01322626

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

s1cc(nc1Nc1nc(cc(n1)C)C)-c1ccccc1

InChI:

InChI=1/C15H14N4S/c1-10-8-11(2)17-14(16-10)19-15-18-13(9-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.208 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -5.00313	SlogP: 3.96054	Reactive groups: 0

Topological Properties
Globularity: 0.00481591	Sterimol/B1: 1.969	Sterimol/B2: 2.51235	Sterimol/B3: 2.51636
Sterimol/B4: 7.07242	Sterimol/L: 17.0129

Surface and Volume Properties
Accessible surface: 523.976	Positive charged surface: 310.37	Negative charged surface: 213.606	Volume: 271
Hydrophobic surface: 454.389	Hydrophilic surface: 69.587

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.