MMsINC Database Search


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MMsINC code: MMs00634152

Type: Neutral
Formula: C₁₃H₉Cl₂FN₂O

SMILES:

Clc1cccc(F)c1CC(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C13H9Cl2FN2O/c14-8-4-5-12(17-7-8)18-13(19)6-9-10(15)2-1-3-11(9)16/h1-5,7H,6H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0851 kcal/mol

Physical Properties
Molecular Weight: 299.132 g/mol	logS: -4.23302	SlogP: 3.70867	Reactive groups: 0

Topological Properties
Globularity: 0.0851729	Sterimol/B1: 3.28052	Sterimol/B2: 3.93846	Sterimol/B3: 4.63301
Sterimol/B4: 4.68857	Sterimol/L: 15.0725

Surface and Volume Properties
Accessible surface: 490.841	Positive charged surface: 220.623	Negative charged surface: 270.218	Volume: 246.375
Hydrophobic surface: 441.028	Hydrophilic surface: 49.813

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.