MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01942515

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(=O)C1C2N(CCCC2)c2c(C1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H16N2O4/c17-14(18)11-8-9-7-10(16(19)20)4-5-12(9)15-6-2-1-3-13(11)15/h4-5,7,11,13H,1-3,6,8H2,(H,17,18)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9712 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.79286	SlogP: 2.21057	Reactive groups: 0

Topological Properties
Globularity: 0.0592947	Sterimol/B1: 2.73799	Sterimol/B2: 3.19957	Sterimol/B3: 3.6314
Sterimol/B4: 6.29164	Sterimol/L: 13.3524

Surface and Volume Properties
Accessible surface: 460.636	Positive charged surface: 266.395	Negative charged surface: 194.241	Volume: 245
Hydrophobic surface: 289.728	Hydrophilic surface: 170.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01942516
IBS-ZINC05347439