MMsINC Database Search


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MMsINC code: MMs02708400

Type: Neutral
Formula: C₁₃H₁₀Cl₃N

SMILES:

Clc1cccc(Cl)c1NCc1ccc(Cl)cc1

InChI:

InChI=1/C13H10Cl3N/c14-10-6-4-9(5-7-10)8-17-13-11(15)2-1-3-12(13)16/h1-7,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7064 kcal/mol

Physical Properties
Molecular Weight: 286.589 g/mol	logS: -5.15211	SlogP: 5.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0237095	Sterimol/B1: 2.67666	Sterimol/B2: 2.70366	Sterimol/B3: 4.62967
Sterimol/B4: 4.8607	Sterimol/L: 15.3361

Surface and Volume Properties
Accessible surface: 471.771	Positive charged surface: 176.344	Negative charged surface: 295.427	Volume: 245
Hydrophobic surface: 452.761	Hydrophilic surface: 19.01

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.