MMsINC Database Search


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MMsINC code: MMs02805776

Type: Ionized
Formula: C₈H₉Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1CC(=[NH2+])N

InChI:

InChI=1/C8H8Cl2N2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H3,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5262 kcal/mol

Physical Properties
Molecular Weight: 204.08 g/mol	logS: -3.34342	SlogP: 0.65217	Reactive groups: 1

Topological Properties
Globularity: 0.117375	Sterimol/B1: 2.49431	Sterimol/B2: 2.83562	Sterimol/B3: 3.4135
Sterimol/B4: 5.93233	Sterimol/L: 11.2187

Surface and Volume Properties
Accessible surface: 370.574	Positive charged surface: 186.706	Negative charged surface: 183.868	Volume: 176.375
Hydrophobic surface: 260.688	Hydrophilic surface: 109.886

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

search links for this molecule:

Parent related molecule:

MMs02805775
PUBCHEM-ZINC01439088