MMsINC Database Search


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MMsINC code: MMs00605782

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1N(NC(=O)c2c1cccc2)CCC(OC)=O

InChI:

InChI=1/C12H12N2O4/c1-18-10(15)6-7-14-12(17)9-5-3-2-4-8(9)11(16)13-14/h2-5H,6-7H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8345 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.122	SlogP: 0.3503	Reactive groups: 1

Topological Properties
Globularity: 0.0370239	Sterimol/B1: 2.36664	Sterimol/B2: 3.63375	Sterimol/B3: 3.74612
Sterimol/B4: 5.14814	Sterimol/L: 15.5052

Surface and Volume Properties
Accessible surface: 456.686	Positive charged surface: 293.56	Negative charged surface: 163.126	Volume: 221.625
Hydrophobic surface: 314.563	Hydrophilic surface: 142.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.