MMsINC Database Search


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MMsINC code: MMs00524332

Type: Tautomer
Formula: C₁₃H₉ClIN₂+

SMILES:

IC=1C=Cc2[nH+]c(cn2C=1)-c1ccc(Cl)cc1

InChI:

InChI=1/C13H8ClIN2/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(17)16-12/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.44 kcal/mol

Physical Properties
Molecular Weight: 355.586 g/mol	logS: -5.59462	SlogP: 3.9917	Reactive groups: 0

Topological Properties
Globularity: 3.74032e-08	Sterimol/B1: 2.35634	Sterimol/B2: 2.35966	Sterimol/B3: 2.70999
Sterimol/B4: 5.30549	Sterimol/L: 16.7053

Surface and Volume Properties
Accessible surface: 482.54	Positive charged surface: 209.562	Negative charged surface: 272.978	Volume: 249.25
Hydrophobic surface: 413.205	Hydrophilic surface: 69.335

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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Parent related molecule:

MMs00524331
CHEMBLOCK-ZINC01432233