MMsINC Database Search


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MMsINC code: MMs01289292

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

OC(=O)CCC(=O)NCc1ccc(cc1)C(=O)NN

InChI:

InChI=1/C12H15N3O4/c13-15-12(19)9-3-1-8(2-4-9)7-14-10(16)5-6-11(17)18/h1-4H,5-7,13H2,(H,14,16)(H,15,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6154 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -1.52274	SlogP: 0.0375	Reactive groups: 0

Topological Properties
Globularity: 0.0515521	Sterimol/B1: 2.32164	Sterimol/B2: 2.72355	Sterimol/B3: 4.31557
Sterimol/B4: 5.22136	Sterimol/L: 18.2026

Surface and Volume Properties
Accessible surface: 511.084	Positive charged surface: 321.134	Negative charged surface: 189.95	Volume: 241.875
Hydrophobic surface: 229.709	Hydrophilic surface: 281.375

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01289293
ENAMINE-ZINC03055254