MMsINC Database Search


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MMsINC code: MMs02610679

Type: Neutral
Formula: C₂₆H₁₉N₅O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2cccnc2)-c2ccncc2)cc1)c1ccccc1

InChI:

InChI=1/C26H19N5O/c1-2-6-22(7-3-1)32-23-10-8-21(9-11-23)29-25-17-24(20-5-4-14-28-18-20)30-26(31-25)19-12-15-27-16-13-19/h1-18H,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.995 kcal/mol

Physical Properties
Molecular Weight: 417.472 g/mol	logS: -6.56659	SlogP: 6.1365	Reactive groups: 0

Topological Properties
Globularity: 0.035927	Sterimol/B1: 2.59191	Sterimol/B2: 5.18578	Sterimol/B3: 6.0445
Sterimol/B4: 6.157	Sterimol/L: 20.3846

Surface and Volume Properties
Accessible surface: 700.382	Positive charged surface: 438.937	Negative charged surface: 251.354	Volume: 403.875
Hydrophobic surface: 616.694	Hydrophilic surface: 83.688

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.