MMsINC Database Search


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MMsINC code: MMs02703234

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1C)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O2/c1-12-3-7-15(8-4-12)16(11-18)9-14-6-5-13(2)17(10-14)19(20)21/h3-10H,1-2H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.066 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -5.44374	SlogP: 4.27582	Reactive groups: 0

Topological Properties
Globularity: 0.0521309	Sterimol/B1: 3.47546	Sterimol/B2: 3.958	Sterimol/B3: 4.58254
Sterimol/B4: 4.97498	Sterimol/L: 16.2064

Surface and Volume Properties
Accessible surface: 527.425	Positive charged surface: 257.959	Negative charged surface: 269.467	Volume: 272.125
Hydrophobic surface: 398.679	Hydrophilic surface: 128.746

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.