MMsINC Database Search


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MMsINC code: MMs00747843

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)NCC=C

InChI:

InChI=1/C12H13ClN2O2/c1-2-7-14-11(16)12(17)15-8-9-5-3-4-6-10(9)13/h2-6H,1,7-8H2,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2953 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.9341	SlogP: 1.5248	Reactive groups: 0

Topological Properties
Globularity: 0.0541882	Sterimol/B1: 2.50865	Sterimol/B2: 3.34728	Sterimol/B3: 4.10989
Sterimol/B4: 4.69745	Sterimol/L: 16.6792

Surface and Volume Properties
Accessible surface: 493.785	Positive charged surface: 259.883	Negative charged surface: 233.902	Volume: 232.875
Hydrophobic surface: 329.165	Hydrophilic surface: 164.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.