MMsINC Database Search


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MMsINC code: MMs01937360

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O1N=C(CC1C(=O)N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H14N2O4/c1-16-9-4-3-7(5-10(9)17-2)8-6-11(12(13)15)18-14-8/h3-5,11H,6H2,1-2H3,(H2,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6701 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.32742	SlogP: 0.6821	Reactive groups: 0

Topological Properties
Globularity: 0.0656737	Sterimol/B1: 2.0071	Sterimol/B2: 3.16713	Sterimol/B3: 3.63596
Sterimol/B4: 7.5317	Sterimol/L: 13.6791

Surface and Volume Properties
Accessible surface: 475.681	Positive charged surface: 338.155	Negative charged surface: 137.527	Volume: 229.375
Hydrophobic surface: 307.646	Hydrophilic surface: 168.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.