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MMsINC code: MMs01533109

Type: Neutral
Formula: C₁₀H₁₆ClFN₂+2

SMILES:

Clc1cccc(F)c1C([NH+](C)C)C[NH3+]

InChI:

InChI=1/C10H14ClFN2/c1-14(2)9(6-13)10-7(11)4-3-5-8(10)12/h3-5,9H,6,13H2,1-2H3/p+2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1928 kcal/mol

Physical Properties
Molecular Weight: 218.703 g/mol	logS: -1.92818	SlogP: 0.0021	Reactive groups: 0

Topological Properties
Globularity: 0.239271	Sterimol/B1: 2.4019	Sterimol/B2: 2.91767	Sterimol/B3: 5.35492
Sterimol/B4: 6.58798	Sterimol/L: 11.0979

Surface and Volume Properties
Accessible surface: 410.129	Positive charged surface: 284.286	Negative charged surface: 125.842	Volume: 211.75
Hydrophobic surface: 304.122	Hydrophilic surface: 106.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01533110
ENAMINE-ZINC04200364