MMsINC Database Search


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MMsINC code: MMs02261178

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

O(NC(=O)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H10N2O4/c1-7(12)10-15-6-8-2-4-9(5-3-8)11(13)14/h2-5H,6H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5313 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -2.58316	SlogP: 1.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0567867	Sterimol/B1: 3.23124	Sterimol/B2: 3.58808	Sterimol/B3: 3.61679
Sterimol/B4: 3.62024	Sterimol/L: 14.5692

Surface and Volume Properties
Accessible surface: 422.253	Positive charged surface: 209.105	Negative charged surface: 213.148	Volume: 183.75
Hydrophobic surface: 262.102	Hydrophilic surface: 160.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.