MMsINC Database Search


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MMsINC code: MMs00000983

Type: Tautomer
Formula: C₁₀H₁₃ClN+

SMILES:

Clc1cc(ccc1)C1[NH2+]CCC1

InChI:

InChI=1/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3268 kcal/mol

Physical Properties
Molecular Weight: 182.674 g/mol	logS: -2.38766	SlogP: 1.8338	Reactive groups: 0

Topological Properties
Globularity: 0.135174	Sterimol/B1: 2.52356	Sterimol/B2: 3.003	Sterimol/B3: 3.69401
Sterimol/B4: 5.49769	Sterimol/L: 11.3701

Surface and Volume Properties
Accessible surface: 384.145	Positive charged surface: 234.519	Negative charged surface: 149.626	Volume: 183
Hydrophobic surface: 339.525	Hydrophilic surface: 44.62

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs00000982
ACDBLOCKS-ZINC02582579