MMsINC Database Search


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MMsINC code: MMs02546063

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(c1cc(N)cc([N+](=O)[O-])c1)c1ccc(cc1)C

InChI:

InChI=1/C13H12N2O3/c1-9-2-4-12(5-3-9)18-13-7-10(14)6-11(8-13)15(16)17/h2-8H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2309 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -4.15262	SlogP: 3.27772	Reactive groups: 0

Topological Properties
Globularity: 0.125069	Sterimol/B1: 2.46618	Sterimol/B2: 4.64774	Sterimol/B3: 5.25256
Sterimol/B4: 5.4292	Sterimol/L: 13.5352

Surface and Volume Properties
Accessible surface: 456.317	Positive charged surface: 238.053	Negative charged surface: 218.264	Volume: 226
Hydrophobic surface: 312.094	Hydrophilic surface: 144.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.