MMsINC Database Search


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MMsINC code: MMs00427458

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CNC(=O)CC

InChI:

InChI=1/C12H12ClN3O2/c1-2-10(17)14-7-11-15-12(16-18-11)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8359 kcal/mol

Physical Properties
Molecular Weight: 265.7 g/mol	logS: -4.27328	SlogP: 2.6826	Reactive groups: 0

Topological Properties
Globularity: 0.043439	Sterimol/B1: 2.80591	Sterimol/B2: 3.45724	Sterimol/B3: 3.85994
Sterimol/B4: 4.61521	Sterimol/L: 16.3024

Surface and Volume Properties
Accessible surface: 492.732	Positive charged surface: 272.086	Negative charged surface: 220.645	Volume: 235.25
Hydrophobic surface: 371.735	Hydrophilic surface: 120.997

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.