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MMsINC code: MMs02214200

Type: Neutral
Formula: C₁₀H₁₂ClN₂+

SMILES:

ClCc1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C10H11ClN2/c1-6-3-8-9(4-7(6)2)13-10(5-11)12-8/h3-4H,5H2,1-2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8668 kcal/mol

Physical Properties
Molecular Weight: 195.673 g/mol	logS: -3.29869	SlogP: 2.60404	Reactive groups: 1

Topological Properties
Globularity: 0.0312741	Sterimol/B1: 2.36962	Sterimol/B2: 2.5662	Sterimol/B3: 3.56391
Sterimol/B4: 5.53278	Sterimol/L: 12.0746

Surface and Volume Properties
Accessible surface: 402.842	Positive charged surface: 242.733	Negative charged surface: 160.11	Volume: 187.875
Hydrophobic surface: 249.143	Hydrophilic surface: 153.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02214201
NCID-ZINC00336899