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MMsINC code: MMs00860179

Type: Ionized
Formula: C₂₂H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H17N3O2/c1-14-5-4-6-16(13-14)20-24-19-8-3-2-7-18(19)21(25-20)23-17-11-9-15(10-12-17)22(26)27/h2-13H,1H3,(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)=77.7807 kcal/mol

Physical Properties
Molecular Weight: 354.389 g/mol	logS: -7.45543	SlogP: 3.71232	Reactive groups: 0

Topological Properties
Globularity: 0.0329949	Sterimol/B1: 3.13474	Sterimol/B2: 3.20478	Sterimol/B3: 3.80682
Sterimol/B4: 9.41747	Sterimol/L: 16.3702

Surface and Volume Properties
Accessible surface: 621.976	Positive charged surface: 316.416	Negative charged surface: 294.757	Volume: 342.625
Hydrophobic surface: 491.814	Hydrophilic surface: 130.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00860178
CHEMDIV-ZINC00952823