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MMsINC code: MMs03532414

Type: Tautomer
Formula: C₂₂H₁₇N₃O₄

SMILES:

Oc1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccncc1

InChI:

InChI=1/C22H17N3O4/c26-17-5-1-4-16(11-17)19-18(20(27)15-6-9-23-10-7-15)21(28)22(29)25(19)13-14-3-2-8-24-12-14/h1-12,19,26-27H,13H2/b20-18-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.879 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -2.75227	SlogP: 3.166	Reactive groups: 1

Topological Properties
Globularity: 0.188912	Sterimol/B1: 2.35723	Sterimol/B2: 3.52283	Sterimol/B3: 5.70522
Sterimol/B4: 7.50369	Sterimol/L: 13.9544

Surface and Volume Properties
Accessible surface: 549.984	Positive charged surface: 362.919	Negative charged surface: 187.065	Volume: 351.25
Hydrophobic surface: 363.42	Hydrophilic surface: 186.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03532412
PUBCHEM-ZINC06079817