MMsINC Database Search


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MMsINC code: MMs00769413

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

Oc1c2nc(ccc2c(cc1C)C)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H16N2O3/c1-12-11-13(2)19(22)18-16(12)10-9-15(20-18)8-7-14-5-3-4-6-17(14)21(23)24/h3-11,22H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.769 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.43629	SlogP: 4.63584	Reactive groups: 0

Topological Properties
Globularity: 0.0105824	Sterimol/B1: 2.58558	Sterimol/B2: 2.80492	Sterimol/B3: 2.82669
Sterimol/B4: 7.3733	Sterimol/L: 16.3948

Surface and Volume Properties
Accessible surface: 556.491	Positive charged surface: 287.093	Negative charged surface: 264.673	Volume: 305.125
Hydrophobic surface: 433.026	Hydrophilic surface: 123.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.