MMsINC Database Search


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MMsINC code: MMs02268772

Type: Neutral
Formula: C₈H₁₀ClN₂O+

SMILES:

ClCC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H9ClN2O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,3,5H2,(H-,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4641 kcal/mol

Physical Properties
Molecular Weight: 185.634 g/mol	logS: -1.01376	SlogP: 0.5782	Reactive groups: 1

Topological Properties
Globularity: 0.0576753	Sterimol/B1: 2.54792	Sterimol/B2: 2.71913	Sterimol/B3: 2.80787
Sterimol/B4: 6.11914	Sterimol/L: 12.4597

Surface and Volume Properties
Accessible surface: 366.76	Positive charged surface: 218.388	Negative charged surface: 148.372	Volume: 168.5
Hydrophobic surface: 163.333	Hydrophilic surface: 203.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.