MMsINC Database Search


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

MMsINC code: MMs00314304

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccc(NC(=O)C(Cc2ccc(cc2)C)c2[nH]nnn2)cc1

InChI:

InChI=1/C17H16FN5O/c1-11-2-4-12(5-3-11)10-15(16-20-22-23-21-16)17(24)19-14-8-6-13(18)7-9-14/h2-9,15H,10H2,1H3,(H,19,24)(H,20,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0265 kcal/mol

Physical Properties
Molecular Weight: 325.347 g/mol	logS: -3.67157	SlogP: 2.61219	Reactive groups: 0

Topological Properties
Globularity: 0.0417693	Sterimol/B1: 2.47058	Sterimol/B2: 3.72588	Sterimol/B3: 3.77888
Sterimol/B4: 5.44842	Sterimol/L: 17.7834

Surface and Volume Properties
Accessible surface: 561.299	Positive charged surface: 279.197	Negative charged surface: 252.531	Volume: 299.875
Hydrophobic surface: 462.29	Hydrophilic surface: 99.009

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00314305
ASINEX-ZINC04169458