MMsINC Database Search


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

MMsINC code: MMs00246578

Type: Neutral
Formula: C₁₆H₁₁ClFN₉O

SMILES:

Clc1cc(-c2nn(nn2)CC(=O)Nc2ccccc2F)c(-n2nnnc2)cc1

InChI:

InChI=1/C16H11ClFN9O/c17-10-5-6-14(26-9-19-23-25-26)11(7-10)16-21-24-27(22-16)8-15(28)20-13-4-2-1-3-12(13)18/h1-7,9H,8H2,(H,20,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.467 kcal/mol

Physical Properties
Molecular Weight: 399.777 g/mol	logS: -4.60928	SlogP: 2.0134	Reactive groups: 0

Topological Properties
Globularity: 0.0414079	Sterimol/B1: 2.42317	Sterimol/B2: 5.069	Sterimol/B3: 5.53262
Sterimol/B4: 6.14095	Sterimol/L: 17.5239

Surface and Volume Properties
Accessible surface: 613.027	Positive charged surface: 263.797	Negative charged surface: 316.526	Volume: 325.75
Hydrophobic surface: 493.755	Hydrophilic surface: 119.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.