MMsINC Database Search


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MMsINC code: MMs01697770

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)NC1=O)CC

InChI:

InChI=1/C12H14N2O3/c1-3-12(10(15)13-11(16)14-12)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H2,13,14,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4147 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.48774	SlogP: 1.4514	Reactive groups: 0

Topological Properties
Globularity: 0.0906662	Sterimol/B1: 2.50526	Sterimol/B2: 2.71986	Sterimol/B3: 4.57729
Sterimol/B4: 5.94616	Sterimol/L: 12.8982

Surface and Volume Properties
Accessible surface: 434.73	Positive charged surface: 271.921	Negative charged surface: 162.809	Volume: 217.5
Hydrophobic surface: 272.719	Hydrophilic surface: 162.011

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.