MMsINC Database Search


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MMsINC code: MMs00056404

Type: Neutral
Formula: C₁₅H₁₁ClN₂O

SMILES:

Clc1ncc(cc1)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C15H11ClN2O/c16-15-6-5-11(7-17-15)8-18-9-12(10-19)13-3-1-2-4-14(13)18/h1-7,9-10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5113 kcal/mol

Physical Properties
Molecular Weight: 270.719 g/mol	logS: -3.13021	SlogP: 3.8169	Reactive groups: 1

Topological Properties
Globularity: 0.141036	Sterimol/B1: 3.22623	Sterimol/B2: 3.79493	Sterimol/B3: 4.33845
Sterimol/B4: 7.4962	Sterimol/L: 12.8836

Surface and Volume Properties
Accessible surface: 473.988	Positive charged surface: 226.07	Negative charged surface: 242.074	Volume: 249.625
Hydrophobic surface: 366.26	Hydrophilic surface: 107.728

Pharmacophoric Properties
Hydrogen bond donors: 0	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.