MMsINC Database Search


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MMsINC code: MMs02377074

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(N(Cc1ccccc1[N+](=O)[O-])c1ccccc1C)C

InChI:

InChI=1/C16H16N2O3/c1-12-7-3-5-9-15(12)17(13(2)19)11-14-8-4-6-10-16(14)18(20)21/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.721 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.20694	SlogP: 3.72272	Reactive groups: 0

Topological Properties
Globularity: 0.211029	Sterimol/B1: 2.40451	Sterimol/B2: 3.82318	Sterimol/B3: 5.36222
Sterimol/B4: 6.04892	Sterimol/L: 12.6032

Surface and Volume Properties
Accessible surface: 464.072	Positive charged surface: 257.103	Negative charged surface: 206.969	Volume: 268.875
Hydrophobic surface: 384.67	Hydrophilic surface: 79.402

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.