MMsINC Database Search


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

MMsINC code: MMs00624113

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NC1C(NNC1=O)c1ccccc1

InChI:

InChI=1/C16H14FN3O2/c17-12-8-6-11(7-9-12)15(21)18-14-13(19-20-16(14)22)10-4-2-1-3-5-10/h1-9,13-14,19H,(H,18,21)(H,20,22)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.319 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -3.61259	SlogP: 1.3953	Reactive groups: 0

Topological Properties
Globularity: 0.171083	Sterimol/B1: 2.51971	Sterimol/B2: 3.43618	Sterimol/B3: 3.50284
Sterimol/B4: 9.05201	Sterimol/L: 12.6612

Surface and Volume Properties
Accessible surface: 499.469	Positive charged surface: 268.575	Negative charged surface: 230.894	Volume: 268.375
Hydrophobic surface: 361.802	Hydrophilic surface: 137.667

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.