MMsINC Database Search


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MMsINC code: MMs01509855

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

s1c2c(nc1COc1nc(nc3c1cccc3)C)cccc2

InChI:

InChI=1/C17H13N3OS/c1-11-18-13-7-3-2-6-12(13)17(19-11)21-10-16-20-14-8-4-5-9-15(14)22-16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8281 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -4.77318	SlogP: 4.39332	Reactive groups: 0

Topological Properties
Globularity: 0.046201	Sterimol/B1: 2.11428	Sterimol/B2: 3.87708	Sterimol/B3: 4.02056
Sterimol/B4: 8.80333	Sterimol/L: 16.386

Surface and Volume Properties
Accessible surface: 556.356	Positive charged surface: 309.736	Negative charged surface: 241.31	Volume: 286.25
Hydrophobic surface: 488.053	Hydrophilic surface: 68.303

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.