MMsINC Database Search


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MMsINC code: MMs00139348

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1ccccc1C(=O)Nc1c2c(nccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2913 kcal/mol

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

Topological Properties
Globularity: 0.0195139	Sterimol/B1: 2.097	Sterimol/B2: 3.43768	Sterimol/B3: 3.5841
Sterimol/B4: 6.55387	Sterimol/L: 14.3224

Surface and Volume Properties
Accessible surface: 481.056	Positive charged surface: 245.129	Negative charged surface: 230.9	Volume: 259.625
Hydrophobic surface: 437.601	Hydrophilic surface: 43.455

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.