MMsINC Database Search


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MMsINC code: MMs01535142

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O=C1N(CC(O)=O)C(=O)N(C=C1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O4/c16-11-6-7-14(8-10-4-2-1-3-5-10)13(19)15(11)9-12(17)18/h1-7H,8-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5394 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -1.96481	SlogP: 1.3155	Reactive groups: 0

Topological Properties
Globularity: 0.105594	Sterimol/B1: 2.52896	Sterimol/B2: 3.42505	Sterimol/B3: 4.55441
Sterimol/B4: 5.89827	Sterimol/L: 13.7694

Surface and Volume Properties
Accessible surface: 459.398	Positive charged surface: 255.389	Negative charged surface: 204.009	Volume: 232.875
Hydrophobic surface: 295.628	Hydrophilic surface: 163.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01535143
ENAMINE-ZINC04218244