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MMsINC code: MMs01073748

Type: Neutral
Formula: C₁₃H₁₄ClN₂+

SMILES:

Clc1ccccc1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C13H13ClN2/c14-13-6-2-1-5-12(13)10-16-9-11-4-3-7-15-8-11/h1-8,16H,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6256 kcal/mol

Physical Properties
Molecular Weight: 233.722 g/mol	logS: -2.34504	SlogP: 2.5314	Reactive groups: 0

Topological Properties
Globularity: 0.0803329	Sterimol/B1: 2.30077	Sterimol/B2: 3.14071	Sterimol/B3: 4.38126
Sterimol/B4: 4.82174	Sterimol/L: 14.3196

Surface and Volume Properties
Accessible surface: 462.24	Positive charged surface: 283.209	Negative charged surface: 179.031	Volume: 232
Hydrophobic surface: 416.9	Hydrophilic surface: 45.34

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

MMs01073749
CHEMSTAR-ZINC00208776