MMsINC Database Search


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

MMsINC code: MMs02082839

Type: Neutral
Formula: C₁₄H₁₁F₂N₃O₂

SMILES:

Fc1ccc(F)cc1NC(=O)C(=O)NCc1ccncc1

InChI:

InChI=1/C14H11F2N3O2/c15-10-1-2-11(16)12(7-10)19-14(21)13(20)18-8-9-3-5-17-6-4-9/h1-7H,8H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6773 kcal/mol

Physical Properties
Molecular Weight: 291.257 g/mol	logS: -2.85926	SlogP: 1.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0465095	Sterimol/B1: 3.53714	Sterimol/B2: 3.63364	Sterimol/B3: 3.79613
Sterimol/B4: 5.03819	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 513.108	Positive charged surface: 303.394	Negative charged surface: 209.714	Volume: 249.625
Hydrophobic surface: 394.372	Hydrophilic surface: 118.736

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.