MMsINC Database Search


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MMsINC code: MMs00772312

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)\C(=C\c1ccccc1)\C

InChI:

InChI=1/C17H16N2O3/c1-12-11-15(19(21)22)8-9-16(12)18-17(20)13(2)10-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.173 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.82834	SlogP: 3.94522	Reactive groups: 0

Topological Properties
Globularity: 0.0463348	Sterimol/B1: 2.7432	Sterimol/B2: 3.35997	Sterimol/B3: 3.44001
Sterimol/B4: 7.77146	Sterimol/L: 14.4961

Surface and Volume Properties
Accessible surface: 527.558	Positive charged surface: 266.116	Negative charged surface: 261.442	Volume: 283.375
Hydrophobic surface: 427.846	Hydrophilic surface: 99.712

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

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Ions/Tautomers related molecules: no related molecules available.