MMsINC Database Search


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MMsINC code: MMs03617441

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1ncccc1N1C(=O)c2c(ccc(c2)C)C1=O

InChI:

InChI=1/C14H9ClN2O2/c1-8-4-5-9-10(7-8)14(19)17(13(9)18)11-3-2-6-16-12(11)15/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0214 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -4.01992	SlogP: 2.84402	Reactive groups: 0

Topological Properties
Globularity: 0.0662837	Sterimol/B1: 3.01378	Sterimol/B2: 3.45091	Sterimol/B3: 4.91299
Sterimol/B4: 5.1768	Sterimol/L: 14.8527

Surface and Volume Properties
Accessible surface: 467.45	Positive charged surface: 227.334	Negative charged surface: 240.116	Volume: 237.875
Hydrophobic surface: 374.557	Hydrophilic surface: 92.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.