MMsINC Database Search


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MMsINC code: MMs02377044

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O=C(Nc1ccccc1-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H12N2O3/c1-10(17)15-14-5-3-2-4-13(14)11-6-8-12(9-7-11)16(18)19/h2-9H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5876 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -4.81094	SlogP: 3.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0614666	Sterimol/B1: 2.10095	Sterimol/B2: 2.5617	Sterimol/B3: 3.33717
Sterimol/B4: 8.93973	Sterimol/L: 13.2592

Surface and Volume Properties
Accessible surface: 461.003	Positive charged surface: 218.371	Negative charged surface: 239.728	Volume: 235.875
Hydrophobic surface: 340.784	Hydrophilic surface: 120.219

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.