MMsINC Database Search


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MMsINC code: MMs00602756

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1ccccc1C(=O)Nc1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5664 kcal/mol

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

Topological Properties
Globularity: 0.0132703	Sterimol/B1: 2.097	Sterimol/B2: 3.35083	Sterimol/B3: 3.50056
Sterimol/B4: 6.58048	Sterimol/L: 14.7982

Surface and Volume Properties
Accessible surface: 490.482	Positive charged surface: 256.193	Negative charged surface: 228.709	Volume: 257.25
Hydrophobic surface: 451.549	Hydrophilic surface: 38.933

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.