MMsINC Database Search


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MMsINC code: MMs01976447

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1-c1[nH+]c2n(c1)C=CC(=C2)C

InChI:

InChI=1/C14H10Cl2N2/c1-9-4-5-18-8-13(17-14(18)6-9)11-3-2-10(15)7-12(11)16/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7189 kcal/mol

Physical Properties
Molecular Weight: 278.162 g/mol	logS: -4.78549	SlogP: 4.1636	Reactive groups: 0

Topological Properties
Globularity: 0.0160809	Sterimol/B1: 2.31032	Sterimol/B2: 3.14486	Sterimol/B3: 3.85417
Sterimol/B4: 5.09133	Sterimol/L: 15.9574

Surface and Volume Properties
Accessible surface: 477.359	Positive charged surface: 249.069	Negative charged surface: 228.29	Volume: 247.375
Hydrophobic surface: 417.126	Hydrophilic surface: 60.233

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

MMs01976448
IFLAB-ZINC00151529