MMsINC Database Search


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MMsINC code: MMs03061474

Type: Neutral
Formula: C₁₀H₁₁Cl₂N

SMILES:

Clc1ccc(Cl)cc1C1NCCC1

InChI:

InChI=1/C10H11Cl2N/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5671 kcal/mol

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

Topological Properties
Globularity: 0.110248	Sterimol/B1: 2.9253	Sterimol/B2: 3.3509	Sterimol/B3: 4.70001
Sterimol/B4: 5.3175	Sterimol/L: 10.8663

Surface and Volume Properties
Accessible surface: 391.351	Positive charged surface: 194.826	Negative charged surface: 196.525	Volume: 193
Hydrophobic surface: 372.469	Hydrophilic surface: 18.882

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

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Ions/Tautomers related molecules

MMs03061475
PUBCHEM-ZINC03732352