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MMsINC code: MMs00340391

Type: Neutral
Formula: C₁₂H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)C([NH3+])c1ccncc1

InChI:

InChI=1/C12H11ClN2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-8,12H,14H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3373 kcal/mol

Physical Properties
Molecular Weight: 219.695 g/mol	logS: -2.26946	SlogP: 2.1618	Reactive groups: 0

Topological Properties
Globularity: 0.252448	Sterimol/B1: 3.29372	Sterimol/B2: 3.86675	Sterimol/B3: 3.9893
Sterimol/B4: 4.7196	Sterimol/L: 13.0536

Surface and Volume Properties
Accessible surface: 425.013	Positive charged surface: 261.608	Negative charged surface: 163.405	Volume: 215.125
Hydrophobic surface: 347.906	Hydrophilic surface: 77.107

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

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

MMs00340392
ASINEX-ZINC04478361