MMsINC Database Search


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MMsINC code: MMs00076689

Type: Tautomer
Formula: C₁₅H₁₅ClN₃+

SMILES:

Clc1ccc(NCc2[nH+]c3c(n2C)cccc3)cc1

InChI:

InChI=1/C15H14ClN3/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(16)7-9-12/h2-9,17H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2097 kcal/mol

Physical Properties
Molecular Weight: 272.759 g/mol	logS: -3.80467	SlogP: 3.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0737103	Sterimol/B1: 2.19279	Sterimol/B2: 2.85477	Sterimol/B3: 4.36137
Sterimol/B4: 6.41568	Sterimol/L: 17.0944

Surface and Volume Properties
Accessible surface: 512.363	Positive charged surface: 303.614	Negative charged surface: 208.749	Volume: 266.25
Hydrophobic surface: 431.483	Hydrophilic surface: 80.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00076688
ASINEX-ZINC00111477