MMsINC Database Search


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MMsINC code: MMs02674764

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(CC)c1cc2c(NC(=O)NC2=O)cc1OCC

InChI:

InChI=1/C12H14N2O4/c1-3-17-9-5-7-8(6-10(9)18-4-2)13-12(16)14-11(7)15/h5-6H,3-4H2,1-2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1369 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.69308	SlogP: 1.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0259758	Sterimol/B1: 2.37672	Sterimol/B2: 2.38003	Sterimol/B3: 2.57439
Sterimol/B4: 9.33577	Sterimol/L: 12.1463

Surface and Volume Properties
Accessible surface: 473.861	Positive charged surface: 319.185	Negative charged surface: 154.676	Volume: 226.875
Hydrophobic surface: 260.845	Hydrophilic surface: 213.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.