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MMsINC code: MMs02796126

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc3c2ccc(c3)C(O)=O)cc1

InChI:

InChI=1/C22H17N3O3/c26-22(27)16-6-11-19-20(12-16)23-14-24-21(19)25-17-7-9-18(10-8-17)28-13-15-4-2-1-3-5-15/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)=97.4056 kcal/mol

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

Topological Properties
Globularity: 0.0193335	Sterimol/B1: 3.21964	Sterimol/B2: 3.59896	Sterimol/B3: 4.12666
Sterimol/B4: 4.74753	Sterimol/L: 22.1818

Surface and Volume Properties
Accessible surface: 652.153	Positive charged surface: 376.122	Negative charged surface: 270.579	Volume: 348
Hydrophobic surface: 474.095	Hydrophilic surface: 178.058

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

MMs02796127
PUBCHEM-ZINC01293253