MMsINC Database Search


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MMsINC code: MMs01000865

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(cnc23)Cc2ccccc2)cc1

InChI:

InChI=1/C20H19N5O/c1-2-26-17-10-8-16(9-11-17)24-19-18-20(22-13-21-19)25(14-23-18)12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5598 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.44302	SlogP: 4.2833	Reactive groups: 0

Topological Properties
Globularity: 0.0565712	Sterimol/B1: 3.59389	Sterimol/B2: 3.87217	Sterimol/B3: 4.17594
Sterimol/B4: 5.46948	Sterimol/L: 19.5788

Surface and Volume Properties
Accessible surface: 623.926	Positive charged surface: 432.836	Negative charged surface: 191.09	Volume: 337.375
Hydrophobic surface: 500.376	Hydrophilic surface: 123.55

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.