MMsINC Database Search


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

MMsINC code: MMs02553037

Type: Neutral
Formula: C₁₀H₁₄ClN₂+

SMILES:

Clc1ccc(NC2CC[NH2+]C2)cc1

InChI:

InChI=1/C10H13ClN2/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12-13H,5-7H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7551 kcal/mol

Physical Properties
Molecular Weight: 197.689 g/mol	logS: -2.00879	SlogP: 1.0876	Reactive groups: 0

Topological Properties
Globularity: 0.121541	Sterimol/B1: 2.69499	Sterimol/B2: 2.9036	Sterimol/B3: 3.68049
Sterimol/B4: 4.85666	Sterimol/L: 13.2235

Surface and Volume Properties
Accessible surface: 403.003	Positive charged surface: 263.088	Negative charged surface: 139.915	Volume: 195.625
Hydrophobic surface: 331.504	Hydrophilic surface: 71.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02553038
OAKWOOD-ZINC04312767