MMsINC Database Search


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

MMsINC code: MMs00576845

Type: Neutral
Formula: C₁₉H₁₄FN₅O₂

SMILES:

Fc1ccc(cc1)C(=O)n1nc(nc1NCc1occc1)-c1cccnc1

InChI:

InChI=1/C19H14FN5O2/c20-15-7-5-13(6-8-15)18(26)25-19(22-12-16-4-2-10-27-16)23-17(24-25)14-3-1-9-21-11-14/h1-11H,12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.653 kcal/mol

Physical Properties
Molecular Weight: 363.352 g/mol	logS: -5.67277	SlogP: 3.6392	Reactive groups: 0

Topological Properties
Globularity: 0.0231291	Sterimol/B1: 3.06858	Sterimol/B2: 3.42859	Sterimol/B3: 3.61229
Sterimol/B4: 10.9257	Sterimol/L: 15.6755

Surface and Volume Properties
Accessible surface: 615.922	Positive charged surface: 340.787	Negative charged surface: 275.135	Volume: 325
Hydrophobic surface: 510.841	Hydrophilic surface: 105.081

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.