MMsINC Database Search


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MMsINC code: MMs01583119

Type: Tautomer
Formula: C₁₅H₁₃ClIN₄+

SMILES:

IC=1C=Cc2[nH+]c(C)c(n2C=1)\C=N\Nc1ccc(Cl)cc1

InChI:

InChI=1/C15H12ClIN4/c1-10-14(21-9-12(17)4-7-15(21)19-10)8-18-20-13-5-2-11(16)3-6-13/h2-9,20H,1H3/p+1/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2555 kcal/mol

Physical Properties
Molecular Weight: 411.654 g/mol	logS: -5.28778	SlogP: 4.07912	Reactive groups: 0

Topological Properties
Globularity: 0.00297792	Sterimol/B1: 2.37796	Sterimol/B2: 2.37866	Sterimol/B3: 2.48614
Sterimol/B4: 8.57991	Sterimol/L: 17.7227

Surface and Volume Properties
Accessible surface: 566.532	Positive charged surface: 271.61	Negative charged surface: 294.922	Volume: 303.5
Hydrophobic surface: 472.354	Hydrophilic surface: 94.178

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

search links for this molecule:

Parent related molecule:

MMs01583118
ENAMINE-ZINC05071880