MMsINC Database Search


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MMsINC code: MMs01989423

Type: Tautomer
Formula: C₁₂H₁₄ClN₃+2

SMILES:

Clc1ccc(cc1)C1[NH2+]CCc2[nH+]c[nH]c12

InChI:

InChI=1/C12H12ClN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8741 kcal/mol

Physical Properties
Molecular Weight: 235.718 g/mol	logS: -2.67272	SlogP: 0.78657	Reactive groups: 0

Topological Properties
Globularity: 0.166662	Sterimol/B1: 2.82808	Sterimol/B2: 4.64234	Sterimol/B3: 4.66437
Sterimol/B4: 4.87964	Sterimol/L: 13.1074

Surface and Volume Properties
Accessible surface: 443.351	Positive charged surface: 315.493	Negative charged surface: 127.858	Volume: 221.75
Hydrophobic surface: 324.79	Hydrophilic surface: 118.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs01989422
IFLAB-ZINC02456029