MMsINC Database Search


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MMsINC code: MMs01863851

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCCC(=O)N

InChI:

InChI=1/C12H12ClN3O2/c13-9-5-2-1-4-8(9)12-15-11(18-16-12)7-3-6-10(14)17/h1-2,4-5H,3,6-7H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3093 kcal/mol

Physical Properties
Molecular Weight: 265.7 g/mol	logS: -4.3153	SlogP: 2.19797	Reactive groups: 0

Topological Properties
Globularity: 0.0429723	Sterimol/B1: 2.50829	Sterimol/B2: 3.12045	Sterimol/B3: 3.913
Sterimol/B4: 6.32554	Sterimol/L: 16.1946

Surface and Volume Properties
Accessible surface: 484.886	Positive charged surface: 272.18	Negative charged surface: 212.706	Volume: 232.625
Hydrophobic surface: 339.322	Hydrophilic surface: 145.564

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.