MMsINC Database Search


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MMsINC code: MMs00383986

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)C(NC(=O)c1ccccc1)=C(C)C

InChI:

InChI=1/C19H19N3O4/c1-12(2)17(21-18(25)13-6-4-3-5-7-13)19(26)22-20-11-14-8-9-15(23)10-16(14)24/h3-11,23-24H,1-2H3,(H,21,25)(H,22,26)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.967 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.5825	SlogP: 2.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0366717	Sterimol/B1: 3.00938	Sterimol/B2: 3.3152	Sterimol/B3: 3.82751
Sterimol/B4: 9.21708	Sterimol/L: 16.8796

Surface and Volume Properties
Accessible surface: 627.216	Positive charged surface: 382.197	Negative charged surface: 245.019	Volume: 336.875
Hydrophobic surface: 458.694	Hydrophilic surface: 168.522

Pharmacophoric Properties
Hydrogen bond donors: 4	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.