MMsINC Database Search


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

MMsINC code: MMs00858678

Type: Neutral
Formula: C₂₄H₁₇FN₄

SMILES:

Fc1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H17FN4/c25-18-11-13-19(14-12-18)28-23-22-21(17-7-3-1-4-8-17)15-29(24(22)27-16-26-23)20-9-5-2-6-10-20/h1-16H,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.36 kcal/mol

Physical Properties
Molecular Weight: 380.426 g/mol	logS: -8.18551	SlogP: 5.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0538353	Sterimol/B1: 2.32801	Sterimol/B2: 3.11025	Sterimol/B3: 3.29502
Sterimol/B4: 9.98004	Sterimol/L: 17.4551

Surface and Volume Properties
Accessible surface: 630.898	Positive charged surface: 353.62	Negative charged surface: 272.992	Volume: 364.375
Hydrophobic surface: 574.391	Hydrophilic surface: 56.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.