MMsINC Database Search


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

MMsINC code: MMs01876335

Type: Neutral
Formula: C₁₈H₁₄FN₅O

SMILES:

Fc1ccccc1C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14FN5O/c1-11-10-16(22-17(25)12-6-2-3-7-13(12)19)24(23-11)18-20-14-8-4-5-9-15(14)21-18/h2-10H,1H3,(H,20,21)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6627 kcal/mol

Physical Properties
Molecular Weight: 335.342 g/mol	logS: -5.44985	SlogP: 3.44842	Reactive groups: 0

Topological Properties
Globularity: 0.00341783	Sterimol/B1: 1.969	Sterimol/B2: 2.09906	Sterimol/B3: 2.51207
Sterimol/B4: 11.1823	Sterimol/L: 15.6618

Surface and Volume Properties
Accessible surface: 568.998	Positive charged surface: 302.932	Negative charged surface: 266.066	Volume: 302.75
Hydrophobic surface: 493.748	Hydrophilic surface: 75.25

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.