MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02160684

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C17H16N2O2/c1-18(16-11-6-3-7-12-16)14-8-13-17(19(20)21)15-9-4-2-5-10-15/h2-14H,1H3/b14-8+,17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.513 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.68484	SlogP: 3.9543	Reactive groups: 1

Topological Properties
Globularity: 0.00717176	Sterimol/B1: 2.60492	Sterimol/B2: 2.63422	Sterimol/B3: 3.26162
Sterimol/B4: 6.79157	Sterimol/L: 16.8727

Surface and Volume Properties
Accessible surface: 532.376	Positive charged surface: 257.529	Negative charged surface: 274.847	Volume: 279.125
Hydrophobic surface: 458.335	Hydrophilic surface: 74.041

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.