MMsINC Database Search


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MMsINC code: MMs00718796

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C15H16N2O4/c1-9-6-7-10(8-13(9)17(20)21)16-14(18)11-4-2-3-5-12(11)15(16)19/h6-8,11-12H,2-5H2,1H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3842 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -4.06361	SlogP: 2.58282	Reactive groups: 0

Topological Properties
Globularity: 0.0274352	Sterimol/B1: 2.8713	Sterimol/B2: 2.9287	Sterimol/B3: 3.60629
Sterimol/B4: 5.37617	Sterimol/L: 14.6394

Surface and Volume Properties
Accessible surface: 480.232	Positive charged surface: 271.011	Negative charged surface: 209.221	Volume: 258.25
Hydrophobic surface: 345.688	Hydrophilic surface: 134.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.