MMsINC Database Search


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MMsINC code: MMs02261973

Type: Ionized
Formula: C₁₂H₁₃Cl₂N₂O+

SMILES:

Clc1cccc(Cl)c1-c1noc(c1)C[NH+](C)C

InChI:

InChI=1/C12H12Cl2N2O/c1-16(2)7-8-6-11(15-17-8)12-9(13)4-3-5-10(12)14/h3-6H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7395 kcal/mol

Physical Properties
Molecular Weight: 272.155 g/mol	logS: -3.89497	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0583183	Sterimol/B1: 2.7672	Sterimol/B2: 3.43606	Sterimol/B3: 4.12151
Sterimol/B4: 6.00008	Sterimol/L: 14.4424

Surface and Volume Properties
Accessible surface: 474.635	Positive charged surface: 268.069	Negative charged surface: 206.566	Volume: 245
Hydrophobic surface: 395.504	Hydrophilic surface: 79.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02261972
NCID-ZINC01611289