MMsINC Database Search


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MMsINC code: MMs02682569

Type: Neutral
Formula: C₁₅H₁₆N₄S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=N2)c1NC1CCCC1

InChI:

InChI=1/C15H16N4S/c1-2-5-12(4-1)17-14-13(11-6-9-20-10-11)18-15-16-7-3-8-19(14)15/h3,6-10,12,17H,1-2,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.458 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -4.17567	SlogP: 4.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0785696	Sterimol/B1: 3.36906	Sterimol/B2: 3.41976	Sterimol/B3: 3.43857
Sterimol/B4: 8.37634	Sterimol/L: 13.3027

Surface and Volume Properties
Accessible surface: 496.202	Positive charged surface: 290.239	Negative charged surface: 202.406	Volume: 268.375
Hydrophobic surface: 408.484	Hydrophilic surface: 87.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.