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MMsINC code: MMs03217956

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

OC(=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)/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.189 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.74528	SlogP: 6.697	Reactive groups: 0

Topological Properties
Globularity: 0.017046	Sterimol/B1: 3.01433	Sterimol/B2: 3.20877	Sterimol/B3: 3.22523
Sterimol/B4: 9.77515	Sterimol/L: 17.6478

Surface and Volume Properties
Accessible surface: 619.721	Positive charged surface: 333.041	Negative charged surface: 278.318	Volume: 353.5
Hydrophobic surface: 524.724	Hydrophilic surface: 94.997

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03217957
PUBCHEM-ZINC05162476