MMsINC Database Search


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

MMsINC code: MMs00966281

Type: Neutral
Formula: C₂₀H₁₅F₂N₃O

SMILES:

Fc1ccc(F)cc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C20H15F2N3O/c1-12-6-9-18(23-11-12)25-19(14-4-2-3-5-15(14)20(25)26)24-17-10-13(21)7-8-16(17)22/h2-11,19,24H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7216 kcal/mol

Physical Properties
Molecular Weight: 351.356 g/mol	logS: -4.64636	SlogP: 4.53482	Reactive groups: 0

Topological Properties
Globularity: 0.0915979	Sterimol/B1: 3.02615	Sterimol/B2: 3.90052	Sterimol/B3: 4.28566
Sterimol/B4: 8.74568	Sterimol/L: 14.7313

Surface and Volume Properties
Accessible surface: 564.659	Positive charged surface: 304.848	Negative charged surface: 259.811	Volume: 316.875
Hydrophobic surface: 501.073	Hydrophilic surface: 63.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.