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MMsINC code: MMs03394810

Type: Ionized
Formula: C₁₉H₁₄N₅O₂-

SMILES:

O=C([O-])c1nc(c(nc1N)-c1c2c(n(c1)C)cccc2)-c1ncccc1

InChI:

InChI=1/C19H15N5O2/c1-24-10-12(11-6-2-3-8-14(11)24)15-16(13-7-4-5-9-21-13)22-17(19(25)26)18(20)23-15/h2-10H,1H3,(H2,20,23)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.317 kcal/mol

Physical Properties
Molecular Weight: 344.354 g/mol	logS: -2.96844	SlogP: 2.0022	Reactive groups: 0

Topological Properties
Globularity: 0.160952	Sterimol/B1: 2.13501	Sterimol/B2: 5.59375	Sterimol/B3: 5.8581
Sterimol/B4: 6.66461	Sterimol/L: 14.2598

Surface and Volume Properties
Accessible surface: 573.088	Positive charged surface: 351.977	Negative charged surface: 218.522	Volume: 316.375
Hydrophobic surface: 390.21	Hydrophilic surface: 182.878

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

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Parent related molecule:

MMs03394809
PUBCHEM-ZINC05813546