MMsINC Database Search


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MMsINC code: MMs01592918

Type: Neutral
Formula: C₁₅H₉ClFNO

SMILES:

Clc1cc2nc(oc2cc1)\C=C\c1cc(F)ccc1

InChI:

InChI=1/C15H9ClFNO/c16-11-5-6-14-13(9-11)18-15(19-14)7-4-10-2-1-3-12(17)8-10/h1-9H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8102 kcal/mol

Physical Properties
Molecular Weight: 273.694 g/mol	logS: -5.12326	SlogP: 4.7907	Reactive groups: 0

Topological Properties
Globularity: 1.18573e-07	Sterimol/B1: 2.09703	Sterimol/B2: 2.0993	Sterimol/B3: 2.8553
Sterimol/B4: 5.12611	Sterimol/L: 17.2043

Surface and Volume Properties
Accessible surface: 486.502	Positive charged surface: 205.026	Negative charged surface: 281.476	Volume: 242.125
Hydrophobic surface: 442.826	Hydrophilic surface: 43.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.