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MMsINC code: MMs03217957

Type: Ionized
Formula: C₂₃H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccccc1N=Nc1c2c(cccc2)c(Nc2ccccc2)cc1

InChI:

InChI=1/C23H17N3O2/c27-23(28)19-12-6-7-13-21(19)25-26-22-15-14-20(17-10-4-5-11-18(17)22)24-16-8-2-1-3-9-16/h1-15,24H,(H,27,28)/p-1/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.28 kcal/mol

Physical Properties
Molecular Weight: 366.4 g/mol	logS: -7.00573	SlogP: 5.3623	Reactive groups: 0

Topological Properties
Globularity: 0.0215668	Sterimol/B1: 2.95133	Sterimol/B2: 3.60233	Sterimol/B3: 3.89297
Sterimol/B4: 8.54189	Sterimol/L: 18.6618

Surface and Volume Properties
Accessible surface: 626.471	Positive charged surface: 304.512	Negative charged surface: 310.603	Volume: 355.125
Hydrophobic surface: 543.679	Hydrophilic surface: 82.792

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03217956
PUBCHEM-ZINC05162476