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MMsINC code: MMs00958524

Type: Ionized
Formula: C₂₁H₁₈N₅O₂-

SMILES:

O=C([O-])Cc1ccc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)cc1

InChI:

InChI=1/C21H19N5O2/c1-13-11-14(2)26(25-13)21-20(23-17-5-3-4-6-18(17)24-21)22-16-9-7-15(8-10-16)12-19(27)28/h3-11H,12H2,1-2H3,(H,22,23)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.468 kcal/mol

Physical Properties
Molecular Weight: 372.408 g/mol	logS: -3.99893	SlogP: 2.46831	Reactive groups: 0

Topological Properties
Globularity: 0.0205188	Sterimol/B1: 2.41398	Sterimol/B2: 2.42496	Sterimol/B3: 3.8929
Sterimol/B4: 12.1642	Sterimol/L: 15.9774

Surface and Volume Properties
Accessible surface: 625.874	Positive charged surface: 344.562	Negative charged surface: 281.312	Volume: 353
Hydrophobic surface: 487.724	Hydrophilic surface: 138.15

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

search links for this molecule:

Parent related molecule:

MMs00958523
CHEMDIV-ZINC04835046