MMsINC Database Search


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

MMsINC code: MMs01896603

Type: Neutral
Formula: C₂₀H₁₂FN₃O

SMILES:

Fc1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H12FN3O/c21-15-7-5-13(6-8-15)19-10-9-16(25-19)11-14(12-22)20-23-17-3-1-2-4-18(17)24-20/h1-11H,(H,23,24)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8316 kcal/mol

Physical Properties
Molecular Weight: 329.334 g/mol	logS: -6.71237	SlogP: 5.02618	Reactive groups: 0

Topological Properties
Globularity: 2.06466e-07	Sterimol/B1: 2.10001	Sterimol/B2: 2.10046	Sterimol/B3: 3.67775
Sterimol/B4: 6.07388	Sterimol/L: 18.7085

Surface and Volume Properties
Accessible surface: 573.188	Positive charged surface: 284.705	Negative charged surface: 288.483	Volume: 307.625
Hydrophobic surface: 487.293	Hydrophilic surface: 85.895

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.