MMsINC Database Search


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MMsINC code: MMs00624709

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C(N1CCCCCC1)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H18N2O3/c18-15(16-11-5-1-2-6-12-16)10-9-13-7-3-4-8-14(13)17(19)20/h3-4,7-10H,1-2,5-6,11-12H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2491 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.67699	SlogP: 3.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0499838	Sterimol/B1: 2.55429	Sterimol/B2: 3.0972	Sterimol/B3: 3.42118
Sterimol/B4: 6.65154	Sterimol/L: 14.3295

Surface and Volume Properties
Accessible surface: 499.193	Positive charged surface: 286.919	Negative charged surface: 212.274	Volume: 262.875
Hydrophobic surface: 395.587	Hydrophilic surface: 103.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.