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MMsINC code: MMs01526991

Type: Ionized
Formula: C₂₁H₁₅N₂O₄-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H16N2O4/c24-21(25)19-16-5-1-2-7-18(16)22-20-14(4-3-6-17(19)20)12-13-8-10-15(11-9-13)23(26)27/h1-2,5,7-12H,3-4,6H2,(H,24,25)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1079 kcal/mol

Physical Properties
Molecular Weight: 359.361 g/mol	logS: -5.9843	SlogP: 3.38337	Reactive groups: 0

Topological Properties
Globularity: 0.0537946	Sterimol/B1: 3.54286	Sterimol/B2: 3.63929	Sterimol/B3: 3.68469
Sterimol/B4: 7.16885	Sterimol/L: 17.4868

Surface and Volume Properties
Accessible surface: 584.963	Positive charged surface: 281.964	Negative charged surface: 297.717	Volume: 326.375
Hydrophobic surface: 412.714	Hydrophilic surface: 172.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01526990
ENAMINE-ZINC03885081