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MMsINC code: MMs00100451

Type: Tautomer
Formula: C₁₂H₁₄ClN₃

SMILES:

Clc1cc2nc([nH]c2cc1)N1CCCCC1

InChI:

InChI=1/C12H14ClN3/c13-9-4-5-10-11(8-9)15-12(14-10)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2692 kcal/mol

Physical Properties
Molecular Weight: 235.718 g/mol	logS: -3.82217	SlogP: 3.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0399514	Sterimol/B1: 2.98209	Sterimol/B2: 3.07227	Sterimol/B3: 3.2883
Sterimol/B4: 4.53751	Sterimol/L: 14.5632

Surface and Volume Properties
Accessible surface: 448.468	Positive charged surface: 280.736	Negative charged surface: 167.732	Volume: 221
Hydrophobic surface: 392.138	Hydrophilic surface: 56.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00100450
ASINEX-ZINC00255183