MMsINC Database Search


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MMsINC code: MMs00582188

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O1C(=C)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H12N2O4/c1-5-4-12(10(15)11-9(5)14)8-3-7(13)6(2)16-8/h4,7-8,13H,2-3H2,1H3,(H,11,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.32569 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -0.93545	SlogP: 0.063	Reactive groups: 1

Topological Properties
Globularity: 0.0739874	Sterimol/B1: 2.26575	Sterimol/B2: 3.10833	Sterimol/B3: 3.51315
Sterimol/B4: 6.32981	Sterimol/L: 12.3091

Surface and Volume Properties
Accessible surface: 414.844	Positive charged surface: 247.226	Negative charged surface: 167.618	Volume: 197.125
Hydrophobic surface: 217.835	Hydrophilic surface: 197.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.