MMsINC Database Search


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MMsINC code: MMs00192471

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

o1c(ccc1C)-c1nc(cc(c1)-c1cc([N+](=O)[O-])ccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O3/c1-15-10-11-22(27-15)21-14-18(17-8-5-9-19(12-17)24(25)26)13-20(23-21)16-6-3-2-4-7-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.121 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -8.01455	SlogP: 5.89222	Reactive groups: 0

Topological Properties
Globularity: 0.00318561	Sterimol/B1: 2.10232	Sterimol/B2: 2.42837	Sterimol/B3: 2.51202
Sterimol/B4: 12.325	Sterimol/L: 16.2416

Surface and Volume Properties
Accessible surface: 621.105	Positive charged surface: 266.506	Negative charged surface: 338.243	Volume: 338.375
Hydrophobic surface: 515.841	Hydrophilic surface: 105.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.