MMsINC Database Search


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MMsINC code: MMs02198237

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C16H11ClN2O/c17-13-6-3-5-12(8-13)16(20)19-14-9-11-4-1-2-7-15(11)18-10-14/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5583 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -4.6777	SlogP: 4.1405	Reactive groups: 0

Topological Properties
Globularity: 0.014622	Sterimol/B1: 2.46325	Sterimol/B2: 2.75313	Sterimol/B3: 2.98158
Sterimol/B4: 5.77636	Sterimol/L: 16.3012

Surface and Volume Properties
Accessible surface: 503.425	Positive charged surface: 246.097	Negative charged surface: 251.921	Volume: 260.25
Hydrophobic surface: 444.566	Hydrophilic surface: 58.859

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.