MMsINC Database Search


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MMsINC code: MMs03409836

Type: Neutral
Formula: C₁₁H₁₆ClN₃

SMILES:

Cl\C=C(\Nc1ncccc1)/N(CC)CC

InChI:

InChI=1/C11H16ClN3/c1-3-15(4-2)11(9-12)14-10-7-5-6-8-13-10/h5-9H,3-4H2,1-2H3,(H,13,14)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1796 kcal/mol

Physical Properties
Molecular Weight: 225.723 g/mol	logS: -1.94613	SlogP: 2.9819	Reactive groups: 0

Topological Properties
Globularity: 0.209766	Sterimol/B1: 2.13679	Sterimol/B2: 2.48765	Sterimol/B3: 5.94996
Sterimol/B4: 6.59567	Sterimol/L: 11.5302

Surface and Volume Properties
Accessible surface: 441.574	Positive charged surface: 266.511	Negative charged surface: 175.063	Volume: 226.5
Hydrophobic surface: 352.911	Hydrophilic surface: 88.663

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

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Ions/Tautomers related molecules: no related molecules available.