MMsINC Database Search


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MMsINC code: MMs02240827

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

OC(=O)C(N)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8409 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.89734	SlogP: 0.54917	Reactive groups: 0

Topological Properties
Globularity: 0.0887591	Sterimol/B1: 2.4894	Sterimol/B2: 2.66733	Sterimol/B3: 3.50637
Sterimol/B4: 6.34905	Sterimol/L: 11.7911

Surface and Volume Properties
Accessible surface: 374.299	Positive charged surface: 189.838	Negative charged surface: 184.461	Volume: 182.75
Hydrophobic surface: 181.809	Hydrophilic surface: 192.49

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