MMsINC Database Search


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MMsINC code: MMs03304727

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(=O)C(NC(=O)c1ccc(N)cc1)C

InChI:

InChI=1/C10H12N2O3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,11H2,1H3,(H,12,13)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2541 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.57494	SlogP: 0.4717	Reactive groups: 0

Topological Properties
Globularity: 0.0435721	Sterimol/B1: 2.27637	Sterimol/B2: 3.03155	Sterimol/B3: 3.6518
Sterimol/B4: 4.6325	Sterimol/L: 13.7361

Surface and Volume Properties
Accessible surface: 420.257	Positive charged surface: 254.481	Negative charged surface: 165.776	Volume: 193.625
Hydrophobic surface: 209.598	Hydrophilic surface: 210.659

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03304728
PUBCHEM-ZINC05551235