MMsINC Database Search


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

MMsINC code: MMs00779779

Type: Neutral
Formula: C₂₀H₁₄ClFN₄O

SMILES:

Clc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(F)ccc4)cc3n2)cc1

InChI:

InChI=1/C20H14ClFN4O/c1-12-9-18-19(25-26(24-18)16-7-5-14(21)6-8-16)11-17(12)23-20(27)13-3-2-4-15(22)10-13/h2-11H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.809 kcal/mol

Physical Properties
Molecular Weight: 380.81 g/mol	logS: -6.03426	SlogP: 4.77372	Reactive groups: 0

Topological Properties
Globularity: 0.0075115	Sterimol/B1: 2.28586	Sterimol/B2: 2.36557	Sterimol/B3: 2.87692
Sterimol/B4: 8.14574	Sterimol/L: 20.5304

Surface and Volume Properties
Accessible surface: 622.876	Positive charged surface: 274.547	Negative charged surface: 348.329	Volume: 332.5
Hydrophobic surface: 547.892	Hydrophilic surface: 74.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.