MMsINC Database Search


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MMsINC code: MMs00769469

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O=C(Nc1ccccc1-c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H12N2O3/c1-10(17)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)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)=101.859 kcal/mol

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

Topological Properties
Globularity: 0.184975	Sterimol/B1: 2.01553	Sterimol/B2: 2.65726	Sterimol/B3: 5.00405
Sterimol/B4: 8.90928	Sterimol/L: 11.5402

Surface and Volume Properties
Accessible surface: 442.515	Positive charged surface: 226.465	Negative charged surface: 215.138	Volume: 235
Hydrophobic surface: 358.16	Hydrophilic surface: 84.355

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.