MMsINC Database Search


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MMsINC code: MMs02311748

Type: Neutral
Formula: C₁₂H₁₂ClN₃O

SMILES:

Clc1ncnc(Nc2ccccc2OCC)c1

InChI:

InChI=1/C12H12ClN3O/c1-2-17-10-6-4-3-5-9(10)16-12-7-11(13)14-8-15-12/h3-8H,2H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0409 kcal/mol

Physical Properties
Molecular Weight: 249.701 g/mol	logS: -3.64246	SlogP: 3.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0299044	Sterimol/B1: 2.61063	Sterimol/B2: 2.7031	Sterimol/B3: 2.77855
Sterimol/B4: 7.62581	Sterimol/L: 13.8148

Surface and Volume Properties
Accessible surface: 476.141	Positive charged surface: 278.087	Negative charged surface: 198.054	Volume: 228.25
Hydrophobic surface: 367.576	Hydrophilic surface: 108.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.