MMsINC Database Search


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MMsINC code: MMs03855511

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

s1cccc1CNc1nc(nn1C(=O)c1cc(OC)ccc1)-c1cccnc1

InChI:

InChI=1/C20H17N5O2S/c1-27-16-7-2-5-14(11-16)19(26)25-20(22-13-17-8-4-10-28-17)23-18(24-25)15-6-3-9-21-12-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.147 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -5.48327	SlogP: 3.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0205837	Sterimol/B1: 3.30089	Sterimol/B2: 3.90759	Sterimol/B3: 4.92036
Sterimol/B4: 9.84301	Sterimol/L: 17.7657

Surface and Volume Properties
Accessible surface: 665.105	Positive charged surface: 410.391	Negative charged surface: 254.713	Volume: 357.625
Hydrophobic surface: 566.311	Hydrophilic surface: 98.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.