MMsINC Database Search


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MMsINC code: MMs02688392

Type: Neutral
Formula: C₁₄H₁₀ClFN₂O

SMILES:

Clc1cccc(F)c1\C=C\C(=O)Nc1ccncc1

InChI:

InChI=1/C14H10ClFN2O/c15-12-2-1-3-13(16)11(12)4-5-14(19)18-10-6-8-17-9-7-10/h1-9H,(H,17,18,19)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3175 kcal/mol

Physical Properties
Molecular Weight: 276.698 g/mol	logS: -3.63182	SlogP: 3.526	Reactive groups: 0

Topological Properties
Globularity: 0.051383	Sterimol/B1: 3.06343	Sterimol/B2: 3.24725	Sterimol/B3: 3.87188
Sterimol/B4: 3.98899	Sterimol/L: 15.8438

Surface and Volume Properties
Accessible surface: 485.488	Positive charged surface: 266.369	Negative charged surface: 219.12	Volume: 242
Hydrophobic surface: 423.746	Hydrophilic surface: 61.742

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.