MMsINC Database Search


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MMsINC code: MMs00497816

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O=C(Nc1ccc(cc1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H14N2O3/c1-10-7-8-13(11(2)9-10)16-15(18)12-5-3-4-6-14(12)17(19)20/h3-9H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3112 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -4.77949	SlogP: 3.46394	Reactive groups: 0

Topological Properties
Globularity: 0.101243	Sterimol/B1: 3.38815	Sterimol/B2: 3.4518	Sterimol/B3: 4.41492
Sterimol/B4: 5.25676	Sterimol/L: 15.1935

Surface and Volume Properties
Accessible surface: 496.587	Positive charged surface: 252.523	Negative charged surface: 244.064	Volume: 253.375
Hydrophobic surface: 406.308	Hydrophilic surface: 90.279

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.