MMsINC Database Search


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

MMsINC code: MMs00892583

Type: Neutral
Formula: C₂₁H₁₇FN₄O

SMILES:

Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C21H17FN4O/c1-14-25-19-10-16(21(27)24-13-15-4-3-9-23-12-15)7-8-20(19)26(14)18-6-2-5-17(22)11-18/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2565 kcal/mol

Physical Properties
Molecular Weight: 360.392 g/mol	logS: -4.46561	SlogP: 4.06442	Reactive groups: 0

Topological Properties
Globularity: 0.0454772	Sterimol/B1: 2.6853	Sterimol/B2: 3.59546	Sterimol/B3: 3.64352
Sterimol/B4: 7.52157	Sterimol/L: 16.8339

Surface and Volume Properties
Accessible surface: 630.295	Positive charged surface: 374.543	Negative charged surface: 255.752	Volume: 341.625
Hydrophobic surface: 542.091	Hydrophilic surface: 88.204

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.