MMsINC Database Search


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MMsINC code: MMs02230615

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(CNC(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O4/c1-7(13)11-6-10(14)8-2-4-9(5-3-8)12(15)16/h2-5,10,14H,6H2,1H3,(H,11,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4252 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.12606	SlogP: 0.8598	Reactive groups: 0

Topological Properties
Globularity: 0.0629959	Sterimol/B1: 3.34403	Sterimol/B2: 3.52082	Sterimol/B3: 3.69217
Sterimol/B4: 3.81613	Sterimol/L: 14.7562

Surface and Volume Properties
Accessible surface: 431.566	Positive charged surface: 217.535	Negative charged surface: 214.031	Volume: 200.5
Hydrophobic surface: 254.777	Hydrophilic surface: 176.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.