MMsINC Database Search


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MMsINC code: MMs03251029

Type: Neutral
Formula: C₆H₈ClN₂+

SMILES:

Clc1ccc([n+](c1)C)N

InChI:

InChI=1/C6H7ClN2/c1-9-4-5(7)2-3-6(9)8/h2-4,8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3767 kcal/mol

Physical Properties
Molecular Weight: 143.597 g/mol	logS: -0.76279	SlogP: 1.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0278039	Sterimol/B1: 2.10061	Sterimol/B2: 2.51316	Sterimol/B3: 2.68525
Sterimol/B4: 5.15223	Sterimol/L: 9.31455

Surface and Volume Properties
Accessible surface: 310.288	Positive charged surface: 195.431	Negative charged surface: 114.856	Volume: 131.875
Hydrophobic surface: 211.046	Hydrophilic surface: 99.242

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.