MMsINC Database Search


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MMsINC code: MMs02862416

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C1CCCCC1

InChI:

InChI=1/C12H14N2O5/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8/h6-8,15H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2233 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -5.55137	SlogP: 3.2563	Reactive groups: 0

Topological Properties
Globularity: 0.11203	Sterimol/B1: 3.58768	Sterimol/B2: 3.69656	Sterimol/B3: 3.83822
Sterimol/B4: 6.74085	Sterimol/L: 13.0288

Surface and Volume Properties
Accessible surface: 453.04	Positive charged surface: 243.77	Negative charged surface: 209.27	Volume: 227.625
Hydrophobic surface: 264.628	Hydrophilic surface: 188.412

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.