MMsINC Database Search


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MMsINC code: MMs00802857

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1

InChI:

InChI=1/C13H16N2O4/c16-13(17)11-8-10(15(18)19)6-7-12(11)14-9-4-2-1-3-5-9/h6-9,14H,1-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.75 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.41211	SlogP: 3.0376	Reactive groups: 0

Topological Properties
Globularity: 0.065383	Sterimol/B1: 2.98075	Sterimol/B2: 3.01842	Sterimol/B3: 3.5657
Sterimol/B4: 7.17781	Sterimol/L: 14.3031

Surface and Volume Properties
Accessible surface: 473.643	Positive charged surface: 280.194	Negative charged surface: 193.449	Volume: 239
Hydrophobic surface: 299.845	Hydrophilic surface: 173.798

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00802858
CHEMBRIDGE-ZINC04846154