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MMsINC code: MMs01348730

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1n(nc(C)c1\C=C\C(O)=O)-c1ccccc1

InChI:

InChI=1/C13H11ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9143 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.37295	SlogP: 2.93192	Reactive groups: 0

Topological Properties
Globularity: 0.0511608	Sterimol/B1: 2.27962	Sterimol/B2: 2.60385	Sterimol/B3: 3.16838
Sterimol/B4: 7.15027	Sterimol/L: 14.6005

Surface and Volume Properties
Accessible surface: 472.12	Positive charged surface: 229.738	Negative charged surface: 242.382	Volume: 236.25
Hydrophobic surface: 356.518	Hydrophilic surface: 115.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01348731
ENAMINE-ZINC03282480