MMsINC Database Search


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MMsINC code: MMs01085195

Type: Neutral
Formula: C₁₀H₁₂Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1OCC(NCC)=N

InChI:

InChI=1/C10H12Cl2N2O/c1-2-14-10(13)6-15-9-5-7(11)3-4-8(9)12/h3-5H,2,6H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2934 kcal/mol

Physical Properties
Molecular Weight: 247.125 g/mol	logS: -3.60438	SlogP: 2.95897	Reactive groups: 1

Topological Properties
Globularity: 0.0137027	Sterimol/B1: 2.3759	Sterimol/B2: 2.37637	Sterimol/B3: 4.55723
Sterimol/B4: 5.66325	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 463.062	Positive charged surface: 240.236	Negative charged surface: 222.826	Volume: 219
Hydrophobic surface: 372.227	Hydrophilic surface: 90.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.