MMsINC Database Search


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MMsINC code: MMs00099486

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1c2CCCCc2c2c1ncnc2Nc1cc(O)ccc1

InChI:

InChI=1/C16H15N3OS/c20-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)21-16(14)18-9-17-15/h3-5,8-9,20H,1-2,6-7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5054 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -5.21111	SlogP: 4.01924	Reactive groups: 0

Topological Properties
Globularity: 0.0368891	Sterimol/B1: 2.36723	Sterimol/B2: 3.51502	Sterimol/B3: 5.15477
Sterimol/B4: 5.2431	Sterimol/L: 14.4068

Surface and Volume Properties
Accessible surface: 505.734	Positive charged surface: 324.593	Negative charged surface: 175.311	Volume: 272.125
Hydrophobic surface: 386.349	Hydrophilic surface: 119.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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.