MMsINC Database Search


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MMsINC code: MMs02177861

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

Oc1c2cc(\C=C\c3ccccc3)c([N+](=O)[O-])cc2[nH]c1-c1ccccc1

InChI:

InChI=1/C22H16N2O3/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)20(24(26)27)14-19(18)23-21(22)16-9-5-2-6-10-16/h1-14,23,25H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.6 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -7.05897	SlogP: 5.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0113542	Sterimol/B1: 2.67007	Sterimol/B2: 3.15405	Sterimol/B3: 3.55485
Sterimol/B4: 7.63126	Sterimol/L: 19.7472

Surface and Volume Properties
Accessible surface: 617.457	Positive charged surface: 287.68	Negative charged surface: 324.054	Volume: 337.125
Hydrophobic surface: 485.064	Hydrophilic surface: 132.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.