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MMsINC code: MMs03758891

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)CN)Cc1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-17-12(16)10(14-11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4716 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.69201	SlogP: -0.15443	Reactive groups: 0

Topological Properties
Globularity: 0.132058	Sterimol/B1: 2.48629	Sterimol/B2: 3.34665	Sterimol/B3: 3.46795
Sterimol/B4: 8.90524	Sterimol/L: 12.9085

Surface and Volume Properties
Accessible surface: 473.372	Positive charged surface: 330.781	Negative charged surface: 142.591	Volume: 233.125
Hydrophobic surface: 343.393	Hydrophilic surface: 129.979

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03758892
PUBCHEM-ZINC06482522