MMsINC Database Search


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MMsINC code: MMs01740590

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccccc1-c1nc(OCC)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9677 kcal/mol

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

Topological Properties
Globularity: 0.0102022	Sterimol/B1: 2.37485	Sterimol/B2: 2.37564	Sterimol/B3: 2.46019
Sterimol/B4: 9.85259	Sterimol/L: 13.8254

Surface and Volume Properties
Accessible surface: 504.418	Positive charged surface: 274.596	Negative charged surface: 219.005	Volume: 266
Hydrophobic surface: 448.721	Hydrophilic surface: 55.697

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.