MMsINC Database Search


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MMsINC code: MMs00895771

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCCOC

InChI:

InChI=1/C19H19N3O4/c1-25-12-11-20-18(23)17-13-7-3-4-8-14(13)19(24)22(21-17)15-9-5-6-10-16(15)26-2/h3-10H,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.355 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.27491	SlogP: 1.8223	Reactive groups: 0

Topological Properties
Globularity: 0.148576	Sterimol/B1: 2.58541	Sterimol/B2: 5.42498	Sterimol/B3: 6.13221
Sterimol/B4: 7.9949	Sterimol/L: 15.0897

Surface and Volume Properties
Accessible surface: 612.576	Positive charged surface: 433.105	Negative charged surface: 179.471	Volume: 330.875
Hydrophobic surface: 532.342	Hydrophilic surface: 80.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.