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MMsINC code: MMs01856635

Type: Ionized
Formula: C₁₉H₁₈N₅O₄-

SMILES:

O(C(=O)c1cnc(nc1Nc1cc(ccc1)C(=O)[O-])-n1nc(cc1C)C)CC

InChI:

InChI=1/C19H19N5O4/c1-4-28-18(27)15-10-20-19(24-12(3)8-11(2)23-24)22-16(15)21-14-7-5-6-13(9-14)17(25)26/h5-10H,4H2,1-3H3,(H,25,26)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5303 kcal/mol

Physical Properties
Molecular Weight: 380.384 g/mol	logS: -4.54054	SlogP: 1.56294	Reactive groups: 0

Topological Properties
Globularity: 0.010843	Sterimol/B1: 1.9818	Sterimol/B2: 2.37511	Sterimol/B3: 2.3868
Sterimol/B4: 13.0839	Sterimol/L: 15.9278

Surface and Volume Properties
Accessible surface: 663.67	Positive charged surface: 404.536	Negative charged surface: 259.134	Volume: 352.875
Hydrophobic surface: 475.548	Hydrophilic surface: 188.122

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:

MMs01856634
IBS-ZINC02415448