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MMsINC code: MMs00835360

Type: Tautomer
Formula: C₁₁H₁₂ClN₃

SMILES:

Clc1cc2c(nc(N(C)C)cc2N)cc1

InChI:

InChI=1/C11H12ClN3/c1-15(2)11-6-9(13)8-5-7(12)3-4-10(8)14-11/h3-6H,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7181 kcal/mol

Physical Properties
Molecular Weight: 221.691 g/mol	logS: -2.66726	SlogP: 2.5364	Reactive groups: 0

Topological Properties
Globularity: 0.0155903	Sterimol/B1: 2.15208	Sterimol/B2: 2.5937	Sterimol/B3: 4.11284
Sterimol/B4: 5.2313	Sterimol/L: 13.3871

Surface and Volume Properties
Accessible surface: 418.959	Positive charged surface: 271.852	Negative charged surface: 142.247	Volume: 207.375
Hydrophobic surface: 346.547	Hydrophilic surface: 72.412

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

MMs00835359
CHEMDIV-ZINC00171374