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MMsINC code: MMs00775331

Type: Neutral
Formula: C₂₂H₁₅N₃O₅

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C22H15N3O5/c26-19(24-18-6-2-1-5-16(18)22(29)30)14-7-8-15-17(10-14)21(28)25(20(15)27)12-13-4-3-9-23-11-13/h1-11H,12H2,(H,24,26)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5409 kcal/mol

Physical Properties
Molecular Weight: 401.378 g/mol	logS: -4.38388	SlogP: 3.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0499371	Sterimol/B1: 3.43788	Sterimol/B2: 4.17158	Sterimol/B3: 4.24033
Sterimol/B4: 6.35996	Sterimol/L: 18.8572

Surface and Volume Properties
Accessible surface: 630.938	Positive charged surface: 372.504	Negative charged surface: 258.434	Volume: 355.375
Hydrophobic surface: 424.475	Hydrophilic surface: 206.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00775332
CHEMBRIDGE-ZINC04663744