MMsINC Database Search


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MMsINC code: MMs01827205

Type: Neutral
Formula: C₂₄H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3

InChI:

InChI=1/C24H19N5O/c1-15-8-7-11-17(14-15)29-22(25)20(24(30)26-16-9-3-2-4-10-16)21-23(29)28-19-13-6-5-12-18(19)27-21/h2-14H,25H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.277 kcal/mol

Physical Properties
Molecular Weight: 393.45 g/mol	logS: -6.84632	SlogP: 4.71662	Reactive groups: 0

Topological Properties
Globularity: 0.080866	Sterimol/B1: 2.12199	Sterimol/B2: 2.30069	Sterimol/B3: 5.70085
Sterimol/B4: 11.8471	Sterimol/L: 16.9284

Surface and Volume Properties
Accessible surface: 685.357	Positive charged surface: 390.309	Negative charged surface: 295.048	Volume: 376.875
Hydrophobic surface: 567.273	Hydrophilic surface: 118.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.