MMsINC Database Search


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MMsINC code: MMs02610796

Type: Neutral
Formula: C₂₆H₁₉N₅O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.585 kcal/mol

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

Topological Properties
Globularity: 0.0365676	Sterimol/B1: 2.59343	Sterimol/B2: 5.1861	Sterimol/B3: 6.08039
Sterimol/B4: 6.1771	Sterimol/L: 19.7564

Surface and Volume Properties
Accessible surface: 699.307	Positive charged surface: 441.646	Negative charged surface: 247.57	Volume: 404.5
Hydrophobic surface: 615.855	Hydrophilic surface: 83.452

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.