MMsINC Database Search


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MMsINC code: MMs00121546

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O

SMILES:

Clc1cccc(F)c1CC(=O)Nc1ncccc1

InChI:

InChI=1/C13H10ClFN2O/c14-10-4-3-5-11(15)9(10)8-13(18)17-12-6-1-2-7-16-12/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6466 kcal/mol

Physical Properties
Molecular Weight: 264.687 g/mol	logS: -3.49873	SlogP: 3.05527	Reactive groups: 0

Topological Properties
Globularity: 0.0869962	Sterimol/B1: 3.53102	Sterimol/B2: 3.9029	Sterimol/B3: 4.43453
Sterimol/B4: 4.6979	Sterimol/L: 14.3137

Surface and Volume Properties
Accessible surface: 463.184	Positive charged surface: 243.294	Negative charged surface: 219.89	Volume: 230.625
Hydrophobic surface: 414.302	Hydrophilic surface: 48.882

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.