MMsINC Database Search


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

MMsINC code: MMs02104075

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₄O

SMILES:

Clc1ccc(-n2nc(nc2C)C(=O)Nc2ccc(F)cc2F)cc1

InChI:

InChI=1/C16H11ClF2N4O/c1-9-20-15(22-23(9)12-5-2-10(17)3-6-12)16(24)21-14-7-4-11(18)8-13(14)19/h2-8H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.886 kcal/mol

Physical Properties
Molecular Weight: 348.74 g/mol	logS: -4.8196	SlogP: 3.75962	Reactive groups: 0

Topological Properties
Globularity: 0.0263704	Sterimol/B1: 2.27676	Sterimol/B2: 2.88856	Sterimol/B3: 2.96821
Sterimol/B4: 6.77729	Sterimol/L: 18.8928

Surface and Volume Properties
Accessible surface: 565.398	Positive charged surface: 247.75	Negative charged surface: 317.648	Volume: 288.125
Hydrophobic surface: 484.611	Hydrophilic surface: 80.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.