MMsINC Database Search


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MMsINC code: MMs02190729

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₂

SMILES:

Clc1cc(N\C=C/2\N=C(OC\2=O)c2ccccc2F)ccc1

InChI:

InChI=1/C16H10ClFN2O2/c17-10-4-3-5-11(8-10)19-9-14-16(21)22-15(20-14)12-6-1-2-7-13(12)18/h1-9,19H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7737 kcal/mol

Physical Properties
Molecular Weight: 316.719 g/mol	logS: -5.67593	SlogP: 3.736	Reactive groups: 0

Topological Properties
Globularity: 3.41661e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1043	Sterimol/B3: 4.65181
Sterimol/B4: 5.25914	Sterimol/L: 16.8498

Surface and Volume Properties
Accessible surface: 534.888	Positive charged surface: 233.891	Negative charged surface: 300.997	Volume: 273.375
Hydrophobic surface: 442.449	Hydrophilic surface: 92.439

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.