MMsINC Database Search


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

MMsINC code: MMs02683178

Type: Neutral
Formula: C₁₇H₁₄FN₅O

SMILES:

Fc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)N)-c1ccccc1

InChI:

InChI=1/C17H14FN5O/c18-14-8-6-12(7-9-14)16-13(10-20-21-17(19)24)11-23(22-16)15-4-2-1-3-5-15/h1-11H,(H3,19,21,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8912 kcal/mol

Physical Properties
Molecular Weight: 323.331 g/mol	logS: -4.56153	SlogP: 2.6806	Reactive groups: 0

Topological Properties
Globularity: 0.0219794	Sterimol/B1: 2.74272	Sterimol/B2: 2.91241	Sterimol/B3: 5.47844
Sterimol/B4: 8.30886	Sterimol/L: 15.0401

Surface and Volume Properties
Accessible surface: 576.447	Positive charged surface: 296.194	Negative charged surface: 280.253	Volume: 296.125
Hydrophobic surface: 388.4	Hydrophilic surface: 188.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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.