MMsINC Database Search


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MMsINC code: MMs00789793

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

s1cccc1CNc1nc(nn1C(=O)c1ccccc1OC)-c1cccnc1

InChI:

InChI=1/C20H17N5O2S/c1-27-17-9-3-2-8-16(17)19(26)25-20(22-13-15-7-5-11-28-15)23-18(24-25)14-6-4-10-21-12-14/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)=121.26 kcal/mol

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

Topological Properties
Globularity: 0.0262677	Sterimol/B1: 1.9911	Sterimol/B2: 3.34164	Sterimol/B3: 3.8705
Sterimol/B4: 12.4109	Sterimol/L: 16.4742

Surface and Volume Properties
Accessible surface: 662.475	Positive charged surface: 412.272	Negative charged surface: 250.203	Volume: 356
Hydrophobic surface: 570.263	Hydrophilic surface: 92.212

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.