MMsINC Database Search


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MMsINC code: MMs02706815

Type: Neutral
Formula: C₁₃H₁₁Cl₂N

SMILES:

Clc1cccc(Cl)c1NCc1ccccc1

InChI:

InChI=1/C13H11Cl2N/c14-11-7-4-8-12(15)13(11)16-9-10-5-2-1-3-6-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.583 kcal/mol

Physical Properties
Molecular Weight: 252.144 g/mol	logS: -4.41782	SlogP: 4.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0358444	Sterimol/B1: 2.83146	Sterimol/B2: 3.10119	Sterimol/B3: 4.67346
Sterimol/B4: 4.67839	Sterimol/L: 14.1356

Surface and Volume Properties
Accessible surface: 448.779	Positive charged surface: 197.508	Negative charged surface: 251.271	Volume: 228.5
Hydrophobic surface: 429.942	Hydrophilic surface: 18.837

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.