MMsINC Database Search


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MMsINC code: MMs02210721

Type: Tautomer
Formula: C₁₂H₁₄N₂O₅

SMILES:

OC(=O)c1ccccc1N/C(/O)=C\C(=O)NCCO

InChI:

InChI=1/C12H14N2O5/c15-6-5-13-10(16)7-11(17)14-9-4-2-1-3-8(9)12(18)19/h1-4,7,14-15,17H,5-6H2,(H,13,16)(H,18,19)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4779 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -1.35663	SlogP: 0.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0275024	Sterimol/B1: 2.46201	Sterimol/B2: 3.13279	Sterimol/B3: 4.22255
Sterimol/B4: 5.65154	Sterimol/L: 15.6985

Surface and Volume Properties
Accessible surface: 488.905	Positive charged surface: 339.197	Negative charged surface: 149.709	Volume: 235.625
Hydrophobic surface: 282.556	Hydrophilic surface: 206.349

Pharmacophoric Properties
Hydrogen bond donors: 6	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

search links for this molecule:

Parent related molecule:

MMs02210720
NANOSIN-ZINC04742192