MMsINC Database Search


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MMsINC code: MMs00603695

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(OC)=O

InChI:

InChI=1/C10H12N2O4/c1-15-8-5-3-4-7(6-8)9(13)11-12-10(14)16-2/h3-6H,1-2H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0177 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.9427	SlogP: 0.696	Reactive groups: 0

Topological Properties
Globularity: 0.00762502	Sterimol/B1: 2.37442	Sterimol/B2: 2.37605	Sterimol/B3: 4.12396
Sterimol/B4: 4.34502	Sterimol/L: 15.3916

Surface and Volume Properties
Accessible surface: 446.813	Positive charged surface: 308.424	Negative charged surface: 138.39	Volume: 205.375
Hydrophobic surface: 315.346	Hydrophilic surface: 131.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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.