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MMsINC code: MMs02796127

Type: Ionized
Formula: C₂₂H₁₆N₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9549 kcal/mol

Physical Properties
Molecular Weight: 370.388 g/mol	logS: -6.11413	SlogP: 3.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0290086	Sterimol/B1: 2.92348	Sterimol/B2: 4.27427	Sterimol/B3: 4.47667
Sterimol/B4: 5.14351	Sterimol/L: 21.8368

Surface and Volume Properties
Accessible surface: 653.383	Positive charged surface: 350.169	Negative charged surface: 297.565	Volume: 352.625
Hydrophobic surface: 483.872	Hydrophilic surface: 169.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02796126
PUBCHEM-ZINC01293253