MMsINC Database Search


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MMsINC code: MMs02816062

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1c2c(ccc([N+](=O)[O-])c2)c(c2n(c3c(c12)cccc3)C)C

InChI:

InChI=1/C19H16N2O3/c1-11-13-9-8-12(21(22)23)10-15(13)19(24-3)17-14-6-4-5-7-16(14)20(2)18(11)17/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.429 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -6.29443	SlogP: 5.06912	Reactive groups: 0

Topological Properties
Globularity: 0.0246966	Sterimol/B1: 1.969	Sterimol/B2: 2.59605	Sterimol/B3: 2.72074
Sterimol/B4: 8.96689	Sterimol/L: 15.691

Surface and Volume Properties
Accessible surface: 523.721	Positive charged surface: 274.573	Negative charged surface: 229.475	Volume: 298.25
Hydrophobic surface: 435.101	Hydrophilic surface: 88.62

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.