MMsINC Database Search


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MMsINC code: MMs03022466

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

Oc1ccccc1N1C(=O)C(NC1=O)C(C)C

InChI:

InChI=1/C12H14N2O3/c1-7(2)10-11(16)14(12(17)13-10)8-5-3-4-6-9(8)15/h3-7,10,15H,1-2H3,(H,13,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1232 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.22715	SlogP: 1.473	Reactive groups: 0

Topological Properties
Globularity: 0.117915	Sterimol/B1: 2.85859	Sterimol/B2: 3.57796	Sterimol/B3: 3.92767
Sterimol/B4: 3.93497	Sterimol/L: 13.3087

Surface and Volume Properties
Accessible surface: 431.724	Positive charged surface: 256.204	Negative charged surface: 175.519	Volume: 219.75
Hydrophobic surface: 266.905	Hydrophilic surface: 164.819

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: no related molecules available.