MMsINC Database Search


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MMsINC code: MMs03217759

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=[N+]([O-])\C(=C\c1ncccc1)\c1ccccc1

InChI:

InChI=1/C13H10N2O2/c16-15(17)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-10H/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1957 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.3532	SlogP: 2.8564	Reactive groups: 1

Topological Properties
Globularity: 0.00872892	Sterimol/B1: 2.65705	Sterimol/B2: 3.06164	Sterimol/B3: 3.54875
Sterimol/B4: 4.57656	Sterimol/L: 14.2413

Surface and Volume Properties
Accessible surface: 428.978	Positive charged surface: 213.234	Negative charged surface: 215.744	Volume: 214.125
Hydrophobic surface: 358.953	Hydrophilic surface: 70.025

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.