MMsINC Database Search


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MMsINC code: MMs03676218

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₃

SMILES:

Clc1ccccc1OCC(=O)NNC(=O)\C=C\c1ccc(F)cc1

InChI:

InChI=1/C17H14ClFN2O3/c18-14-3-1-2-4-15(14)24-11-17(23)21-20-16(22)10-7-12-5-8-13(19)9-6-12/h1-10H,11H2,(H,20,22)(H,21,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.308 kcal/mol

Physical Properties
Molecular Weight: 348.761 g/mol	logS: -5.19531	SlogP: 2.7187	Reactive groups: 0

Topological Properties
Globularity: 0.00130127	Sterimol/B1: 2.37317	Sterimol/B2: 2.37692	Sterimol/B3: 2.53013
Sterimol/B4: 6.40792	Sterimol/L: 21.3636

Surface and Volume Properties
Accessible surface: 611	Positive charged surface: 280.176	Negative charged surface: 330.825	Volume: 307.625
Hydrophobic surface: 493.017	Hydrophilic surface: 117.983

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: no related molecules available.