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MMsINC code: MMs02795944

Type: Ionized
Formula: C₂₂H₁₆N₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8738 kcal/mol

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

Topological Properties
Globularity: 0.0151535	Sterimol/B1: 2.89682	Sterimol/B2: 2.94932	Sterimol/B3: 4.96724
Sterimol/B4: 5.64386	Sterimol/L: 20.8212

Surface and Volume Properties
Accessible surface: 631.658	Positive charged surface: 349.958	Negative charged surface: 276.707	Volume: 347.5
Hydrophobic surface: 494.561	Hydrophilic surface: 137.097

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:

MMs02795943
PUBCHEM-ZINC01293037