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MMsINC code: MMs00945810

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₃+

SMILES:

Clc1ccccc1-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccc(Cl)cc1

InChI:

InChI=1/C20H15Cl2N3/c1-13-6-11-18-24-19(16-4-2-3-5-17(16)22)20(25(18)12-13)23-15-9-7-14(21)8-10-15/h2-12,23H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8152 kcal/mol

Physical Properties
Molecular Weight: 369.275 g/mol	logS: -6.40362	SlogP: 5.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0866465	Sterimol/B1: 2.98633	Sterimol/B2: 3.58623	Sterimol/B3: 4.28969
Sterimol/B4: 9.21421	Sterimol/L: 14.2248

Surface and Volume Properties
Accessible surface: 606.754	Positive charged surface: 302.259	Negative charged surface: 304.495	Volume: 342.5
Hydrophobic surface: 557.026	Hydrophilic surface: 49.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00945811
CHEMDIV-ZINC04733500