MMsINC Database Search


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MMsINC code: MMs02699094

Type: Neutral
Formula: C₁₃H₁₁Cl₂N

SMILES:

Clc1ccc(cc1)CNc1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7515 kcal/mol

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

Topological Properties
Globularity: 0.0833812	Sterimol/B1: 2.41987	Sterimol/B2: 3.33432	Sterimol/B3: 4.10065
Sterimol/B4: 4.81777	Sterimol/L: 16.598

Surface and Volume Properties
Accessible surface: 472.757	Positive charged surface: 199.906	Negative charged surface: 272.851	Volume: 232.75
Hydrophobic surface: 454.081	Hydrophilic surface: 18.676

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.