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MMsINC code: MMs01526900

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C\c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.701 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.72385	SlogP: 4.71807	Reactive groups: 0

Topological Properties
Globularity: 0.0434366	Sterimol/B1: 3.24898	Sterimol/B2: 3.49223	Sterimol/B3: 3.70836
Sterimol/B4: 7.29801	Sterimol/L: 17.0295

Surface and Volume Properties
Accessible surface: 583.046	Positive charged surface: 290.981	Negative charged surface: 286.658	Volume: 327
Hydrophobic surface: 401.94	Hydrophilic surface: 181.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01526901
ENAMINE-ZINC03885016