MMsINC Database Search


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MMsINC code: MMs00851166

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3Nc2ccccc2CC)cc1

InChI:

InChI=1/C20H19N5O/c1-3-14-6-4-5-7-18(14)24-19-17-12-23-25(20(17)22-13-21-19)15-8-10-16(26-2)11-9-15/h4-13H,3H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.968 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.71048	SlogP: 4.13007	Reactive groups: 0

Topological Properties
Globularity: 0.0230176	Sterimol/B1: 2.4669	Sterimol/B2: 2.98677	Sterimol/B3: 3.2585
Sterimol/B4: 7.37535	Sterimol/L: 19.0908

Surface and Volume Properties
Accessible surface: 613.226	Positive charged surface: 412.428	Negative charged surface: 195.353	Volume: 336.5
Hydrophobic surface: 518.662	Hydrophilic surface: 94.564

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.