MMsINC Database Search


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MMsINC code: MMs02802081

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O(Cc1ccccc1C#N)c1ccccc1\C=C\[N+](=O)[O-]

InChI:

InChI=1/C16H12N2O3/c17-11-14-6-1-2-7-15(14)12-21-16-8-4-3-5-13(16)9-10-18(19)20/h1-10H,12H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7078 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.56093	SlogP: 3.65108	Reactive groups: 1

Topological Properties
Globularity: 0.00444227	Sterimol/B1: 2.36643	Sterimol/B2: 2.38366	Sterimol/B3: 3.77081
Sterimol/B4: 7.61626	Sterimol/L: 13.657

Surface and Volume Properties
Accessible surface: 515.944	Positive charged surface: 226.351	Negative charged surface: 289.592	Volume: 264.25
Hydrophobic surface: 355.963	Hydrophilic surface: 159.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.