MMsINC Database Search


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

MMsINC code: MMs02041170

Type: Neutral
Formula: C₂₁H₁₉FN₆

SMILES:

Fc1ccc(-n2ncc3c2ncnc3N2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C21H19FN6/c22-16-6-8-18(9-7-16)28-21-19(14-25-28)20(23-15-24-21)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.996 kcal/mol

Physical Properties
Molecular Weight: 374.423 g/mol	logS: -5.45707	SlogP: 3.2812	Reactive groups: 0

Topological Properties
Globularity: 0.0325077	Sterimol/B1: 2.88567	Sterimol/B2: 3.03824	Sterimol/B3: 3.37461
Sterimol/B4: 6.11398	Sterimol/L: 20.6714

Surface and Volume Properties
Accessible surface: 620.034	Positive charged surface: 396.497	Negative charged surface: 219.24	Volume: 349.625
Hydrophobic surface: 532.408	Hydrophilic surface: 87.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.