MMsINC Database Search


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MMsINC code: MMs02688344

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O

SMILES:

Clc1cccc(F)c1\C=C\C(=O)Nc1ncccc1C

InChI:

InChI=1/C15H12ClFN2O/c1-10-4-3-9-18-15(10)19-14(20)8-7-11-12(16)5-2-6-13(11)17/h2-9H,1H3,(H,18,19,20)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.943 kcal/mol

Physical Properties
Molecular Weight: 290.725 g/mol	logS: -4.10355	SlogP: 3.83442	Reactive groups: 0

Topological Properties
Globularity: 0.0278077	Sterimol/B1: 2.10109	Sterimol/B2: 2.56668	Sterimol/B3: 4.37591
Sterimol/B4: 6.59427	Sterimol/L: 16.2717

Surface and Volume Properties
Accessible surface: 514.792	Positive charged surface: 271.513	Negative charged surface: 243.279	Volume: 260.125
Hydrophobic surface: 462.261	Hydrophilic surface: 52.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.