MMsINC Database Search


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MMsINC code: MMs00968592

Type: Neutral
Formula: C₁₉H₁₆ClFN₂

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3ccccc3F)c2cc1

InChI:

InChI=1/C19H16ClFN2/c20-12-9-10-14-18(11-12)22-16-7-3-1-5-13(16)19(14)23-17-8-4-2-6-15(17)21/h2,4,6,8-11H,1,3,5,7H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4277 kcal/mol

Physical Properties
Molecular Weight: 326.802 g/mol	logS: -5.71182	SlogP: 5.64964	Reactive groups: 0

Topological Properties
Globularity: 0.182126	Sterimol/B1: 2.55298	Sterimol/B2: 4.46323	Sterimol/B3: 5.56652
Sterimol/B4: 8.98839	Sterimol/L: 12.5662

Surface and Volume Properties
Accessible surface: 537.691	Positive charged surface: 289.919	Negative charged surface: 244.384	Volume: 300.625
Hydrophobic surface: 509.491	Hydrophilic surface: 28.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.