MMsINC Database Search


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MMsINC code: MMs02323541

Type: Neutral
Formula: C₈H₈ClN₂+

SMILES:

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

InChI:

InChI=1/C8H8ClN2/c9-3-5-11-4-1-2-8(6-10)7-11/h1-2,4,7H,3,5H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1438 kcal/mol

Physical Properties
Molecular Weight: 167.619 g/mol	logS: -1.11257	SlogP: 1.35098	Reactive groups: 1

Topological Properties
Globularity: 0.0856629	Sterimol/B1: 2.51494	Sterimol/B2: 2.70745	Sterimol/B3: 2.78439
Sterimol/B4: 6.22654	Sterimol/L: 11.7508

Surface and Volume Properties
Accessible surface: 357.44	Positive charged surface: 198.33	Negative charged surface: 159.111	Volume: 158.5
Hydrophobic surface: 174.922	Hydrophilic surface: 182.518

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: no related molecules available.