MMsINC Database Search


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MMsINC code: MMs00431424

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

o1cccc1CNc1nc(nn1C(=O)c1cc(ccc1)C)-c1cccnc1

InChI:

InChI=1/C20H17N5O2/c1-14-5-2-6-15(11-14)19(26)25-20(22-13-17-8-4-10-27-17)23-18(24-25)16-7-3-9-21-12-16/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)=106.059 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.85171	SlogP: 3.80852	Reactive groups: 0

Topological Properties
Globularity: 0.0253387	Sterimol/B1: 2.09018	Sterimol/B2: 3.12713	Sterimol/B3: 3.37771
Sterimol/B4: 13.5169	Sterimol/L: 15.4902

Surface and Volume Properties
Accessible surface: 635.718	Positive charged surface: 376.624	Negative charged surface: 259.094	Volume: 338.25
Hydrophobic surface: 533.266	Hydrophilic surface: 102.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.