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MMsINC code: MMs01942512

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C([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)/p-1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8441 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -3.05331	SlogP: 0.87587	Reactive groups: 0

Topological Properties
Globularity: 0.0781694	Sterimol/B1: 2.84419	Sterimol/B2: 3.00848	Sterimol/B3: 3.50899
Sterimol/B4: 7.58455	Sterimol/L: 13.1004

Surface and Volume Properties
Accessible surface: 460.628	Positive charged surface: 252.447	Negative charged surface: 208.181	Volume: 246.125
Hydrophobic surface: 293.652	Hydrophilic surface: 166.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs01942511
IBS-ZINC05347436