MMsINC Database Search


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MMsINC code: MMs00098293

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc2c(nc(OCC)nc2-c2ccccc2)cc1

InChI:

InChI=1/C16H13ClN2O/c1-2-20-16-18-14-9-8-12(17)10-13(14)15(19-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1052 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -6.24322	SlogP: 4.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0400387	Sterimol/B1: 2.73434	Sterimol/B2: 3.03093	Sterimol/B3: 3.17129
Sterimol/B4: 8.24203	Sterimol/L: 14.5555

Surface and Volume Properties
Accessible surface: 523.137	Positive charged surface: 276.793	Negative charged surface: 237.597	Volume: 265.25
Hydrophobic surface: 449.211	Hydrophilic surface: 73.926

Pharmacophoric Properties
Hydrogen bond donors: 0	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.