MMsINC Database Search


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MMsINC code: MMs02274922

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

O(C(=O)C)c1cccnc1\C=N\OC(=O)C

InChI:

InChI=1/C10H10N2O4/c1-7(13)15-10-4-3-5-11-9(10)6-12-16-8(2)14/h3-6H,1-2H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3552 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -1.16998	SlogP: 0.9039	Reactive groups: 0

Topological Properties
Globularity: 0.0281548	Sterimol/B1: 2.01601	Sterimol/B2: 2.5879	Sterimol/B3: 3.12026
Sterimol/B4: 8.78689	Sterimol/L: 13.0098

Surface and Volume Properties
Accessible surface: 454.618	Positive charged surface: 278.785	Negative charged surface: 175.834	Volume: 199.25
Hydrophobic surface: 324.888	Hydrophilic surface: 129.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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.