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MMsINC code: MMs02518589

Type: Neutral
Formula: C₁₀H₁₂ClN₂+

SMILES:

Clc1ncc(cc1)C1C2C([NH2+]C2)C1

InChI:

InChI=1/C10H11ClN2/c11-10-2-1-6(4-13-10)7-3-9-8(7)5-12-9/h1-2,4,7-9,12H,3,5H2/p+1/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0887 kcal/mol

Physical Properties
Molecular Weight: 195.673 g/mol	logS: -1.40021	SlogP: 0.7841	Reactive groups: 0

Topological Properties
Globularity: 0.158485	Sterimol/B1: 2.76842	Sterimol/B2: 3.04826	Sterimol/B3: 3.65062
Sterimol/B4: 4.72793	Sterimol/L: 12.2489

Surface and Volume Properties
Accessible surface: 388.686	Positive charged surface: 135.704	Negative charged surface: 120.766	Volume: 187.875
Hydrophobic surface: 302.419	Hydrophilic surface: 86.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs02518590
NCID-ZINC06040323