MMsINC Database Search


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

MMsINC code: MMs02710260

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(C)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C17H12N2O/c1-20-17-8-4-13(5-9-17)10-16(12-19)15-6-2-14(11-18)3-7-15/h2-10H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.401 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.42043	SlogP: 3.63107	Reactive groups: 0

Topological Properties
Globularity: 0.0256019	Sterimol/B1: 2.69621	Sterimol/B2: 2.99095	Sterimol/B3: 3.80618
Sterimol/B4: 5.15342	Sterimol/L: 18.201

Surface and Volume Properties
Accessible surface: 506.147	Positive charged surface: 284.434	Negative charged surface: 221.713	Volume: 262.25
Hydrophobic surface: 363.796	Hydrophilic surface: 142.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.