MMsINC Database Search


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MMsINC code: MMs00102565

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(NC(C)c1ccccc1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O3/c1-12(13-7-3-2-4-8-13)17-16(19)11-14-9-5-6-10-15(14)18(20)21/h2-10,12H,11H2,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9325 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.47782	SlogP: 3.11017	Reactive groups: 0

Topological Properties
Globularity: 0.0874326	Sterimol/B1: 2.73066	Sterimol/B2: 2.97999	Sterimol/B3: 4.67354
Sterimol/B4: 6.30836	Sterimol/L: 16.0031

Surface and Volume Properties
Accessible surface: 515.333	Positive charged surface: 272.695	Negative charged surface: 242.638	Volume: 269.875
Hydrophobic surface: 410.141	Hydrophilic surface: 105.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.