MMsINC Database Search


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MMsINC code: MMs01535339

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

ClC1=Nc2c(cccc2)C(=O)N1c1cccc(C)c1C

InChI:

InChI=1/C16H13ClN2O/c1-10-6-5-9-14(11(10)2)19-15(20)12-7-3-4-8-13(12)18-16(19)17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5681 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -5.36495	SlogP: 4.19014	Reactive groups: 0

Topological Properties
Globularity: 0.119686	Sterimol/B1: 2.60051	Sterimol/B2: 3.83816	Sterimol/B3: 5.10815
Sterimol/B4: 6.02905	Sterimol/L: 14.2991

Surface and Volume Properties
Accessible surface: 486.814	Positive charged surface: 237.826	Negative charged surface: 248.988	Volume: 264.5
Hydrophobic surface: 388.947	Hydrophilic surface: 97.867

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.