MMsINC Database Search


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MMsINC code: MMs00459548

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1[N+](=O)[O-])cccc2

InChI:

InChI=1/C13H14N2O4/c1-2-3-8-14-10-7-5-4-6-9(10)12(16)11(13(14)17)15(18)19/h4-7,16H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0731 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -3.65374	SlogP: 2.3366	Reactive groups: 1

Topological Properties
Globularity: 0.0718853	Sterimol/B1: 2.13303	Sterimol/B2: 4.13465	Sterimol/B3: 5.72511
Sterimol/B4: 5.79343	Sterimol/L: 12.9327

Surface and Volume Properties
Accessible surface: 457.791	Positive charged surface: 256.884	Negative charged surface: 200.907	Volume: 234.375
Hydrophobic surface: 296.347	Hydrophilic surface: 161.444

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.