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MMsINC code: MMs02795943

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc3c2c(ccc3)C(O)=O)cc1

InChI:

InChI=1/C22H17N3O3/c26-22(27)18-7-4-8-19-20(18)21(24-14-23-19)25-16-9-11-17(12-10-16)28-13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.068 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.85368	SlogP: 4.917	Reactive groups: 0

Topological Properties
Globularity: 0.0273908	Sterimol/B1: 3.38672	Sterimol/B2: 3.61054	Sterimol/B3: 4.91736
Sterimol/B4: 5.09011	Sterimol/L: 20.4038

Surface and Volume Properties
Accessible surface: 631.025	Positive charged surface: 353.223	Negative charged surface: 272.684	Volume: 347.375
Hydrophobic surface: 484.766	Hydrophilic surface: 146.259

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02795944
PUBCHEM-ZINC01293037