MMsINC Database Search


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MMsINC code: MMs02041182

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(CC)c1ccccc1Nc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N5O/c1-3-26-18-7-5-4-6-17(18)24-19-16-12-23-25(20(16)22-13-21-19)15-10-8-14(2)9-11-15/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)=117.883 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.83592	SlogP: 4.26622	Reactive groups: 0

Topological Properties
Globularity: 0.0212634	Sterimol/B1: 1.9835	Sterimol/B2: 2.54369	Sterimol/B3: 3.70853
Sterimol/B4: 8.57148	Sterimol/L: 18.5458

Surface and Volume Properties
Accessible surface: 621.707	Positive charged surface: 413.789	Negative charged surface: 202.793	Volume: 336.625
Hydrophobic surface: 527.315	Hydrophilic surface: 94.392

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.