MMsINC Database Search


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MMsINC code: MMs00442355

Type: Neutral
Formula: C₁₂H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)C([NH3+])c1cccnc1

InChI:

InChI=1/C12H11ClN2/c13-11-5-3-9(4-6-11)12(14)10-2-1-7-15-8-10/h1-8,12H,14H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5683 kcal/mol

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

Topological Properties
Globularity: 0.198017	Sterimol/B1: 2.86029	Sterimol/B2: 3.1616	Sterimol/B3: 3.95275
Sterimol/B4: 5.09348	Sterimol/L: 13.2186

Surface and Volume Properties
Accessible surface: 428.693	Positive charged surface: 254.959	Negative charged surface: 173.734	Volume: 214
Hydrophobic surface: 351.385	Hydrophilic surface: 77.308

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

MMs00442356
ASINEX-ZINC06677969