MMsINC Database Search


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MMsINC code: MMs02144950

Type: Neutral
Formula: C₁₃H₈ClFN₂O₂

SMILES:

Clc1ncccc1C(O\N=C\c1cc(F)ccc1)=O

InChI:

InChI=1/C13H8ClFN2O2/c14-12-11(5-2-6-16-12)13(18)19-17-8-9-3-1-4-10(15)7-9/h1-8H/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4144 kcal/mol

Physical Properties
Molecular Weight: 278.67 g/mol	logS: -3.76461	SlogP: 3.065	Reactive groups: 0

Topological Properties
Globularity: 4.49397e-07	Sterimol/B1: 2.09877	Sterimol/B2: 2.10063	Sterimol/B3: 2.92161
Sterimol/B4: 6.0971	Sterimol/L: 16.2836

Surface and Volume Properties
Accessible surface: 481.597	Positive charged surface: 239.445	Negative charged surface: 242.152	Volume: 237.25
Hydrophobic surface: 402.802	Hydrophilic surface: 78.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.