MMsINC Database Search


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MMsINC code: MMs02380297

Type: Neutral
Formula: C₁₄H₁₂ClN

SMILES:

ClCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C14H12ClN/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4374 kcal/mol

Physical Properties
Molecular Weight: 229.71 g/mol	logS: -4.18075	SlogP: 4.2997	Reactive groups: 1

Topological Properties
Globularity: 0.0545349	Sterimol/B1: 2.68627	Sterimol/B2: 2.75844	Sterimol/B3: 2.83213
Sterimol/B4: 8.78396	Sterimol/L: 11.9328

Surface and Volume Properties
Accessible surface: 438.074	Positive charged surface: 205.692	Negative charged surface: 221.525	Volume: 224.375
Hydrophobic surface: 365.688	Hydrophilic surface: 72.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.