MMsINC Database Search


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MMsINC code: MMs01533111

Type: Ionized
Formula: C₁₀H₁₅ClFN₂+

SMILES:

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

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+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8579 kcal/mol

Physical Properties
Molecular Weight: 217.695 g/mol	logS: -1.95257	SlogP: 0.7189	Reactive groups: 0

Topological Properties
Globularity: 0.233744	Sterimol/B1: 2.38699	Sterimol/B2: 3.62017	Sterimol/B3: 4.5191
Sterimol/B4: 6.22939	Sterimol/L: 11.0791

Surface and Volume Properties
Accessible surface: 407.33	Positive charged surface: 276.179	Negative charged surface: 131.151	Volume: 208.75
Hydrophobic surface: 311.884	Hydrophilic surface: 95.446

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

search links for this molecule:

Parent related molecule:

MMs01533109
ENAMINE-ZINC04200364