MMsINC Database Search


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MMsINC code: MMs02012296

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N2O3/c1-13-11-16(21(23)24)9-10-18(13)20-19(22)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11H,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.466 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -6.24492	SlogP: 4.23759	Reactive groups: 0

Topological Properties
Globularity: 0.138436	Sterimol/B1: 2.50262	Sterimol/B2: 3.0344	Sterimol/B3: 5.39655
Sterimol/B4: 6.65371	Sterimol/L: 15.9418

Surface and Volume Properties
Accessible surface: 556.314	Positive charged surface: 279.886	Negative charged surface: 268.782	Volume: 303.625
Hydrophobic surface: 452.424	Hydrophilic surface: 103.89

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.