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MMsINC code: MMs02269975

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₅+

SMILES:

Clc1ccc(cc1)CNc1ncnc2[nH+]c(Cl)[nH]c12

InChI:

InChI=1/C12H9Cl2N5/c13-8-3-1-7(2-4-8)5-15-10-9-11(17-6-16-10)19-12(14)18-9/h1-4,6H,5H2,(H2,15,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.20078 kcal/mol

Physical Properties
Molecular Weight: 295.153 g/mol	logS: -5.39349	SlogP: 2.9573	Reactive groups: 0

Topological Properties
Globularity: 0.07517	Sterimol/B1: 2.43579	Sterimol/B2: 4.68684	Sterimol/B3: 4.85443
Sterimol/B4: 5.79212	Sterimol/L: 15.4349

Surface and Volume Properties
Accessible surface: 506.913	Positive charged surface: 264.857	Negative charged surface: 242.056	Volume: 248
Hydrophobic surface: 341.27	Hydrophilic surface: 165.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02269976
NCID-ZINC01622160