MMsINC Database Search


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MMsINC code: MMs00278422

Type: Neutral
Formula: C₁₆H₉ClF₂N₂O

SMILES:

Clc1cc(F)c(F)cc1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H9ClF2N2O/c17-11-8-13(19)12(18)7-10(11)16(22)21-14-5-1-3-9-4-2-6-20-15(9)14/h1-8H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8644 kcal/mol

Physical Properties
Molecular Weight: 318.71 g/mol	logS: -5.26766	SlogP: 4.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0132729	Sterimol/B1: 2.13468	Sterimol/B2: 2.5481	Sterimol/B3: 3.41593
Sterimol/B4: 7.38106	Sterimol/L: 15.0702

Surface and Volume Properties
Accessible surface: 502.641	Positive charged surface: 233.358	Negative charged surface: 263.747	Volume: 264
Hydrophobic surface: 464.586	Hydrophilic surface: 38.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.