MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01947810

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₂

SMILES:

Clc1cc(N2C(=O)/C(/CC2=O)=C\c2cccnc2)ccc1F

InChI:

InChI=1/C16H10ClFN2O2/c17-13-8-12(3-4-14(13)18)20-15(21)7-11(16(20)22)6-10-2-1-5-19-9-10/h1-6,8-9H,7H2/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8967 kcal/mol

Physical Properties
Molecular Weight: 316.719 g/mol	logS: -3.95349	SlogP: 3.221	Reactive groups: 0

Topological Properties
Globularity: 0.109075	Sterimol/B1: 2.61915	Sterimol/B2: 3.4595	Sterimol/B3: 4.67199
Sterimol/B4: 7.02192	Sterimol/L: 13.9415

Surface and Volume Properties
Accessible surface: 514.338	Positive charged surface: 274.05	Negative charged surface: 240.288	Volume: 270.5
Hydrophobic surface: 442.291	Hydrophilic surface: 72.047

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.