MMsINC Database Search


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MMsINC code: MMs03643291

Type: Neutral
Formula: C₁₃H₁₀ClFN₂

SMILES:

Clc1cc(F)c2NC(Cc2c1)c1cccnc1

InChI:

InChI=1/C13H10ClFN2/c14-10-4-9-5-12(8-2-1-3-16-7-8)17-13(9)11(15)6-10/h1-4,6-7,12,17H,5H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.53 kcal/mol

Physical Properties
Molecular Weight: 248.688 g/mol	logS: -2.90424	SlogP: 3.67887	Reactive groups: 0

Topological Properties
Globularity: 0.0746934	Sterimol/B1: 2.94619	Sterimol/B2: 3.34788	Sterimol/B3: 3.47076
Sterimol/B4: 4.461	Sterimol/L: 14.4658

Surface and Volume Properties
Accessible surface: 438.536	Positive charged surface: 229.822	Negative charged surface: 208.714	Volume: 219.75
Hydrophobic surface: 405.703	Hydrophilic surface: 32.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.