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MMsINC code: MMs00574285

Type: Ionized
Formula: C₁₅H₁₆N₃O₄-

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cn(nc1)CCCC(=O)[O-]

InChI:

InChI=1/C15H17N3O4/c1-22-13-6-4-11(5-7-13)15(21)17-12-9-16-18(10-12)8-2-3-14(19)20/h4-7,9-10H,2-3,8H2,1H3,(H,17,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8046 kcal/mol

Physical Properties
Molecular Weight: 302.31 g/mol	logS: -2.07528	SlogP: 0.9405	Reactive groups: 0

Topological Properties
Globularity: 0.032569	Sterimol/B1: 2.34388	Sterimol/B2: 3.14703	Sterimol/B3: 4.05027
Sterimol/B4: 6.49898	Sterimol/L: 19.6683

Surface and Volume Properties
Accessible surface: 568.94	Positive charged surface: 366.67	Negative charged surface: 202.27	Volume: 282.75
Hydrophobic surface: 385.627	Hydrophilic surface: 183.313

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:

MMs00574284
CHEMBLOCK-ZINC04727244