MMsINC Database Search


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

MMsINC code: MMs00178248

Type: Neutral
Formula: C₁₅H₁₂ClF₂N₅O

SMILES:

Clc1cc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C(F)F)c(cc1)C

InChI:

InChI=1/C15H12ClF2N5O/c1-7-3-4-9(16)6-10(7)20-14(24)13-21-15-19-8(2)5-11(12(17)18)23(15)22-13/h3-6,12H,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1044 kcal/mol

Physical Properties
Molecular Weight: 351.744 g/mol	logS: -4.88702	SlogP: 4.12412	Reactive groups: 0

Topological Properties
Globularity: 0.0174331	Sterimol/B1: 2.32466	Sterimol/B2: 2.43809	Sterimol/B3: 3.56075
Sterimol/B4: 7.55906	Sterimol/L: 16.2444

Surface and Volume Properties
Accessible surface: 570.645	Positive charged surface: 265.9	Negative charged surface: 304.745	Volume: 288.25
Hydrophobic surface: 384.333	Hydrophilic surface: 186.312

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.