MMsINC Database Search


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MMsINC code: MMs00319148

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C12H14N2O3/c1-3-17-9-6-4-8(5-7-9)12(2)10(15)13-11(16)14-12/h4-7H,3H2,1-2H3,(H2,13,14,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5219 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.61318	SlogP: 1.4514	Reactive groups: 0

Topological Properties
Globularity: 0.0985276	Sterimol/B1: 3.8195	Sterimol/B2: 4.1241	Sterimol/B3: 4.15192
Sterimol/B4: 4.15918	Sterimol/L: 13.8429

Surface and Volume Properties
Accessible surface: 443.686	Positive charged surface: 271.447	Negative charged surface: 172.239	Volume: 217.875
Hydrophobic surface: 256.949	Hydrophilic surface: 186.737

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.