MMsINC Database Search


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

MMsINC code: MMs03106623

Type: Neutral
Formula: C₁₉H₁₄FN₅O

SMILES:

Fc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2ccccc2)N(C)C1=O

InChI:

InChI=1/C19H14FN5O/c1-25-17-15(11-21-19(24-17)22-14-5-3-2-4-6-14)23-16(18(25)26)12-7-9-13(20)10-8-12/h2-11H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3904 kcal/mol

Physical Properties
Molecular Weight: 347.353 g/mol	logS: -5.58452	SlogP: 3.4565	Reactive groups: 0

Topological Properties
Globularity: 0.0201058	Sterimol/B1: 1.99134	Sterimol/B2: 2.75724	Sterimol/B3: 2.95716
Sterimol/B4: 8.04814	Sterimol/L: 18.5527

Surface and Volume Properties
Accessible surface: 581.755	Positive charged surface: 370.095	Negative charged surface: 211.66	Volume: 312.625
Hydrophobic surface: 493.344	Hydrophilic surface: 88.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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.