MMsINC Database Search


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MMsINC code: MMs03587664

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₃O+

SMILES:

Clc1cccc(Cl)c1NC1=[N+](CCN1)C(=O)C

InChI:

InChI=1/C11H11Cl2N3O/c1-7(17)16-6-5-14-11(16)15-10-8(12)3-2-4-9(10)13/h2-4H,5-6H2,1H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3579 kcal/mol

Physical Properties
Molecular Weight: 273.143 g/mol	logS: -3.40467	SlogP: 1.9235	Reactive groups: 0

Topological Properties
Globularity: 0.159508	Sterimol/B1: 2.33042	Sterimol/B2: 4.23939	Sterimol/B3: 4.83542
Sterimol/B4: 6.96688	Sterimol/L: 12.3279

Surface and Volume Properties
Accessible surface: 444.389	Positive charged surface: 234.015	Negative charged surface: 210.375	Volume: 231.75
Hydrophobic surface: 384.607	Hydrophilic surface: 59.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.