MMsINC Database Search


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MMsINC code: MMs01302143

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc(NC(=O)c2n3c(cc2C)C=CC=C3)ccc1

InChI:

InChI=1/C16H13ClN2O/c1-11-9-14-7-2-3-8-19(14)15(11)16(20)18-13-6-4-5-12(17)10-13/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1629 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -3.79349	SlogP: 4.19972	Reactive groups: 0

Topological Properties
Globularity: 0.0764898	Sterimol/B1: 2.2301	Sterimol/B2: 3.78603	Sterimol/B3: 4.07355
Sterimol/B4: 8.28135	Sterimol/L: 14.5182

Surface and Volume Properties
Accessible surface: 509.13	Positive charged surface: 237.412	Negative charged surface: 271.718	Volume: 263.75
Hydrophobic surface: 471.083	Hydrophilic surface: 38.047

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.