MMsINC Database Search


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MMsINC code: MMs01137635

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

s1nc(nc1Nc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C17H17N3S/c1-12-3-7-14(8-4-12)11-16-19-17(21-20-16)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8895 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -5.526	SlogP: 4.48931	Reactive groups: 0

Topological Properties
Globularity: 0.0621356	Sterimol/B1: 2.44208	Sterimol/B2: 2.84255	Sterimol/B3: 4.53751
Sterimol/B4: 6.46607	Sterimol/L: 17.988

Surface and Volume Properties
Accessible surface: 569.207	Positive charged surface: 367.981	Negative charged surface: 201.226	Volume: 293
Hydrophobic surface: 503.034	Hydrophilic surface: 66.173

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.