MMsINC Database Search


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MMsINC code: MMs02706854

Type: Neutral
Formula: C₁₃H₁₀ClF₂N

SMILES:

Clc1cc(NCc2ccc(F)cc2)ccc1F

InChI:

InChI=1/C13H10ClF2N/c14-12-7-11(5-6-13(12)16)17-8-9-1-3-10(15)4-2-9/h1-7,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0403 kcal/mol

Physical Properties
Molecular Weight: 253.679 g/mol	logS: -4.27349	SlogP: 4.4967	Reactive groups: 0

Topological Properties
Globularity: 0.0852664	Sterimol/B1: 2.42053	Sterimol/B2: 4.13864	Sterimol/B3: 4.43051
Sterimol/B4: 4.8191	Sterimol/L: 14.7554

Surface and Volume Properties
Accessible surface: 454.831	Positive charged surface: 202.018	Negative charged surface: 252.813	Volume: 221.125
Hydrophobic surface: 436.334	Hydrophilic surface: 18.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.