MMsINC Database Search


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MMsINC code: MMs01535138

Type: Neutral
Formula: C₁₀H₁₂ClFN+

SMILES:

Clc1cccc(F)c1C[NH2+]C1CC1

InChI:

InChI=1/C10H11ClFN/c11-9-2-1-3-10(12)8(9)6-13-7-4-5-7/h1-3,7,13H,4-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4387 kcal/mol

Physical Properties
Molecular Weight: 200.664 g/mol	logS: -2.68264	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.075759	Sterimol/B1: 2.94129	Sterimol/B2: 3.69006	Sterimol/B3: 3.83373
Sterimol/B4: 4.79986	Sterimol/L: 12.437

Surface and Volume Properties
Accessible surface: 398.988	Positive charged surface: 219.398	Negative charged surface: 179.59	Volume: 188.875
Hydrophobic surface: 334.913	Hydrophilic surface: 64.075

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

MMs01535139
ENAMINE-ZINC04218242