MMsINC Database Search


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MMsINC code: MMs00589861

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C(N1CCCC1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H14N2O3/c16-13(14-9-1-2-10-14)8-5-11-3-6-12(7-4-11)15(17)18/h3-8H,1-2,9-10H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4912 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -3.27345	SlogP: 2.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0154052	Sterimol/B1: 2.66497	Sterimol/B2: 2.74574	Sterimol/B3: 2.92579
Sterimol/B4: 5.63562	Sterimol/L: 16.1871

Surface and Volume Properties
Accessible surface: 473.691	Positive charged surface: 261.13	Negative charged surface: 212.562	Volume: 232.5
Hydrophobic surface: 355.037	Hydrophilic surface: 118.654

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.