MMsINC Database Search


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MMsINC code: MMs00340389

Type: Neutral
Formula: C₁₂H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)C([NH3+])c1ccncc1

InChI:

InChI=1/C12H11ClN2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-8,12H,14H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3376 kcal/mol

Physical Properties
Molecular Weight: 219.695 g/mol	logS: -2.26946	SlogP: 2.1618	Reactive groups: 0

Topological Properties
Globularity: 0.251991	Sterimol/B1: 3.30568	Sterimol/B2: 3.85311	Sterimol/B3: 4.00042
Sterimol/B4: 4.70409	Sterimol/L: 13.0604

Surface and Volume Properties
Accessible surface: 430.372	Positive charged surface: 264.645	Negative charged surface: 165.726	Volume: 214.75
Hydrophobic surface: 352.193	Hydrophilic surface: 78.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00340390
ASINEX-ZINC04478360