MMsINC Database Search


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MMsINC code: MMs00621356

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N(CC(=O)NCC)C(=O)c2c1cccc2

InChI:

InChI=1/C12H12N2O3/c1-2-13-10(15)7-14-11(16)8-5-3-4-6-9(8)12(14)17/h3-6H,2,7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6749 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.43451	SlogP: 0.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0590559	Sterimol/B1: 2.55983	Sterimol/B2: 3.80222	Sterimol/B3: 3.99472
Sterimol/B4: 4.00117	Sterimol/L: 14.8734

Surface and Volume Properties
Accessible surface: 450.105	Positive charged surface: 273.744	Negative charged surface: 176.361	Volume: 217.125
Hydrophobic surface: 299.27	Hydrophilic surface: 150.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.