MMsINC Database Search


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MMsINC code: MMs00056950

Type: Tautomer
Formula: C₁₀H₁₁Cl₂N

SMILES:

Clc1cc(cc(Cl)c1)C1NCCC1

InChI:

InChI=1/C10H11Cl2N/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h4-6,10,13H,1-3H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2529 kcal/mol

Physical Properties
Molecular Weight: 216.111 g/mol	logS: -3.14634	SlogP: 3.5134	Reactive groups: 0

Topological Properties
Globularity: 0.113176	Sterimol/B1: 2.8461	Sterimol/B2: 3.02791	Sterimol/B3: 3.45639
Sterimol/B4: 6.38951	Sterimol/L: 11.3383

Surface and Volume Properties
Accessible surface: 400.609	Positive charged surface: 193.699	Negative charged surface: 206.911	Volume: 193.375
Hydrophobic surface: 379.056	Hydrophilic surface: 21.553

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

search links for this molecule:

Parent related molecule:

MMs00056949
APOLLO-ZINC04234766