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MMsINC code: MMs01444469

Type: Ionized
Formula: C₁₅H₁₆N₃O₄-

SMILES:

o1nc(nc1CCC(=O)[O-])CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C15H17N3O4/c1-9-4-3-5-11(10(9)2)16-13(19)8-12-17-14(22-18-12)6-7-15(20)21/h3-5H,6-8H2,1-2H3,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6554 kcal/mol

Physical Properties
Molecular Weight: 302.31 g/mol	logS: -3.16898	SlogP: 0.55008	Reactive groups: 0

Topological Properties
Globularity: 0.0543027	Sterimol/B1: 2.1978	Sterimol/B2: 2.91989	Sterimol/B3: 3.2231
Sterimol/B4: 8.72355	Sterimol/L: 13.5048

Surface and Volume Properties
Accessible surface: 527.72	Positive charged surface: 287.832	Negative charged surface: 239.887	Volume: 277.125
Hydrophobic surface: 348.517	Hydrophilic surface: 179.203

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:

MMs01444468
ENAMINE-ZINC03441627