MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00334322

Type: Neutral
Formula: C₁₃H₁₄ClN₂+

SMILES:

Clc1ccc(cc1)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C13H13ClN2/c14-13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/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)=32.8055 kcal/mol

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

Topological Properties
Globularity: 0.109486	Sterimol/B1: 2.44548	Sterimol/B2: 3.35084	Sterimol/B3: 4.16293
Sterimol/B4: 4.85909	Sterimol/L: 14.7852

Surface and Volume Properties
Accessible surface: 474.153	Positive charged surface: 292.896	Negative charged surface: 181.257	Volume: 231.625
Hydrophobic surface: 425.523	Hydrophilic surface: 48.63

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00334323
ASINEX-ZINC04413556