MMsINC Database Search


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MMsINC code: MMs02309792

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C(=O)Cc1c2c([nH]c1)cc([N+](=O)[O-])cc2)CC

InChI:

InChI=1/C12H12N2O4/c1-2-18-12(15)5-8-7-13-11-6-9(14(16)17)3-4-10(8)11/h3-4,6-7,13H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6964 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -3.23542	SlogP: 2.18167	Reactive groups: 1

Topological Properties
Globularity: 0.0540131	Sterimol/B1: 2.80683	Sterimol/B2: 3.6496	Sterimol/B3: 3.65161
Sterimol/B4: 5.72109	Sterimol/L: 15.3205

Surface and Volume Properties
Accessible surface: 463.689	Positive charged surface: 257.533	Negative charged surface: 202.539	Volume: 222.75
Hydrophobic surface: 281.244	Hydrophilic surface: 182.445

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