MMsINC Database Search


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MMsINC code: MMs00378860

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NCCOC)c(n2)-c1ccccc1

InChI:

InChI=1/C16H16ClN3O/c1-21-10-9-18-16-15(12-5-3-2-4-6-12)19-14-8-7-13(17)11-20(14)16/h2-8,11,18H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.729 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -4.09209	SlogP: 3.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0480172	Sterimol/B1: 1.969	Sterimol/B2: 2.44396	Sterimol/B3: 3.29704
Sterimol/B4: 11.1818	Sterimol/L: 14.6616

Surface and Volume Properties
Accessible surface: 548.535	Positive charged surface: 318.799	Negative charged surface: 229.736	Volume: 283.125
Hydrophobic surface: 523.266	Hydrophilic surface: 25.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.