MMsINC Database Search


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MMsINC code: MMs01249768

Type: Neutral
Formula: C₂₃H₁₉N₅O₃

SMILES:

o1cccc1Cn1c2nc3c(nc2c(C(=O)Nc2ccccc2OC)c1N)cccc3

InChI:

InChI=1/C23H19N5O3/c1-30-18-11-5-4-10-17(18)27-23(29)19-20-22(26-16-9-3-2-8-15(16)25-20)28(21(19)24)13-14-7-6-12-31-14/h2-12H,13,24H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.267 kcal/mol

Physical Properties
Molecular Weight: 413.437 g/mol	logS: -6.11839	SlogP: 4.3353	Reactive groups: 0

Topological Properties
Globularity: 0.173332	Sterimol/B1: 2.38169	Sterimol/B2: 6.43385	Sterimol/B3: 7.10392
Sterimol/B4: 7.35325	Sterimol/L: 15.8447

Surface and Volume Properties
Accessible surface: 694.542	Positive charged surface: 417.975	Negative charged surface: 276.567	Volume: 382.125
Hydrophobic surface: 559.205	Hydrophilic surface: 135.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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.