MMsINC Database Search


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MMsINC code: MMs00617108

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)CC)cc2

InChI:

InChI=1/C12H12N2O3/c1-3-10(15)13-7-4-5-8-9(6-7)12(17)14(2)11(8)16/h4-6H,3H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4259 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.34595	SlogP: 1.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0216781	Sterimol/B1: 2.55972	Sterimol/B2: 2.78809	Sterimol/B3: 3.12856
Sterimol/B4: 5.99488	Sterimol/L: 14.6098

Surface and Volume Properties
Accessible surface: 440.978	Positive charged surface: 291.67	Negative charged surface: 149.308	Volume: 213.625
Hydrophobic surface: 289.712	Hydrophilic surface: 151.266

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.