MMsINC Database Search


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MMsINC code: MMs00576438

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

o1nc(nc1-c1cc(nc2c1cccc2)C)-c1cc2OCOc2cc1

InChI:

InChI=1/C19H13N3O3/c1-11-8-14(13-4-2-3-5-15(13)20-11)19-21-18(22-25-19)12-6-7-16-17(9-12)24-10-23-16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.837 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -6.8946	SlogP: 3.98892	Reactive groups: 0

Topological Properties
Globularity: 0.00482702	Sterimol/B1: 2.01683	Sterimol/B2: 2.50764	Sterimol/B3: 2.74064
Sterimol/B4: 8.94227	Sterimol/L: 17.8556

Surface and Volume Properties
Accessible surface: 562.884	Positive charged surface: 329.421	Negative charged surface: 228.145	Volume: 298.25
Hydrophobic surface: 443.285	Hydrophilic surface: 119.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.