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MMsINC code: MMs03459909

Type: Ionized
Formula: C₁₉H₁₇N₄O₃-

SMILES:

Oc1n(nc(C)c1N=Nc1ccccc1C(=O)[O-])-c1ccccc1CC

InChI:

InChI=1/C19H18N4O3/c1-3-13-8-4-7-11-16(13)23-18(24)17(12(2)22-23)21-20-15-10-6-5-9-14(15)19(25)26/h4-11,24H,3H2,1-2H3,(H,25,26)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8587 kcal/mol

Physical Properties
Molecular Weight: 349.37 g/mol	logS: -4.59983	SlogP: 3.22759	Reactive groups: 0

Topological Properties
Globularity: 0.0410697	Sterimol/B1: 2.26651	Sterimol/B2: 3.33952	Sterimol/B3: 5.26484
Sterimol/B4: 7.25919	Sterimol/L: 16.8192

Surface and Volume Properties
Accessible surface: 596.18	Positive charged surface: 315.177	Negative charged surface: 281.004	Volume: 328.75
Hydrophobic surface: 497.286	Hydrophilic surface: 98.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03459908
PUBCHEM-ZINC05956816