MMsINC Database Search


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MMsINC code: MMs02005134

Type: Neutral
Formula: C₁₀H₁₁Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1NC1=[NH+]CCC1

InChI:

InChI=1/C10H10Cl2N2/c11-7-3-1-4-8(12)10(7)14-9-5-2-6-13-9/h1,3-4H,2,5-6H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.693 kcal/mol

Physical Properties
Molecular Weight: 230.118 g/mol	logS: -3.35846	SlogP: 1.6782	Reactive groups: 0

Topological Properties
Globularity: 0.0566471	Sterimol/B1: 3.08816	Sterimol/B2: 3.39477	Sterimol/B3: 3.6728
Sterimol/B4: 5.48323	Sterimol/L: 12.3703

Surface and Volume Properties
Accessible surface: 414.064	Positive charged surface: 229.921	Negative charged surface: 184.143	Volume: 202.125
Hydrophobic surface: 370.569	Hydrophilic surface: 43.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.