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MMsINC code: MMs00853966

Type: Ionized
Formula: C₁₉H₁₄N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2ncnc3n(ncc23)Cc2ccccc2)ccc1

InChI:

InChI=1/C19H15N5O2/c25-19(26)14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7011 kcal/mol

Physical Properties
Molecular Weight: 344.354 g/mol	logS: -5.1583	SlogP: 2.2481	Reactive groups: 0

Topological Properties
Globularity: 0.0674029	Sterimol/B1: 2.3125	Sterimol/B2: 3.95048	Sterimol/B3: 5.63238
Sterimol/B4: 5.7976	Sterimol/L: 16.6489

Surface and Volume Properties
Accessible surface: 593.848	Positive charged surface: 345.775	Negative charged surface: 242.64	Volume: 320.875
Hydrophobic surface: 422.487	Hydrophilic surface: 171.361

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:

MMs00853965
CHEMDIV-ZINC00486119