MMsINC Database Search


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MMsINC code: MMs00046973

Type: Neutral
Formula: C₁₁H₉Cl₂N₂+

SMILES:

Clc1nc(Cl)cc(c1)C[n+]1ccccc1

InChI:

InChI=1/C11H9Cl2N2/c12-10-6-9(7-11(13)14-10)8-15-4-2-1-3-5-15/h1-7H,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3589 kcal/mol

Physical Properties
Molecular Weight: 240.113 g/mol	logS: -2.59722	SlogP: 2.9906	Reactive groups: 0

Topological Properties
Globularity: 0.154624	Sterimol/B1: 2.40364	Sterimol/B2: 4.44782	Sterimol/B3: 4.67923
Sterimol/B4: 4.68327	Sterimol/L: 11.5206

Surface and Volume Properties
Accessible surface: 431.204	Positive charged surface: 189.598	Negative charged surface: 241.606	Volume: 211.125
Hydrophobic surface: 366.031	Hydrophilic surface: 65.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.