MMsINC Database Search


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MMsINC code: MMs01984536

Type: Neutral
Formula: C₈H₈Cl₃N₂+

SMILES:

ClC(Cl)(Cl)C(=[NH2+])Nc1ccccc1

InChI:

InChI=1/C8H7Cl3N2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H,(H2,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.032 kcal/mol

Physical Properties
Molecular Weight: 238.525 g/mol	logS: -4.1711	SlogP: 2.0462	Reactive groups: 1

Topological Properties
Globularity: 0.0639996	Sterimol/B1: 2.98855	Sterimol/B2: 3.48428	Sterimol/B3: 3.90851
Sterimol/B4: 4.50776	Sterimol/L: 12.3145

Surface and Volume Properties
Accessible surface: 400.698	Positive charged surface: 144.023	Negative charged surface: 256.676	Volume: 191.75
Hydrophobic surface: 177.325	Hydrophilic surface: 223.373

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

MMs01984537
IFLAB-ZINC01454864