MMsINC Database Search


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MMsINC code: MMs00968577

Type: Neutral
Formula: C₁₉H₁₆ClFN₂

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3ccc(F)cc3)c2cc1

InChI:

InChI=1/C19H16ClFN2/c20-12-5-10-16-18(11-12)23-17-4-2-1-3-15(17)19(16)22-14-8-6-13(21)7-9-14/h5-11H,1-4H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1941 kcal/mol

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

Topological Properties
Globularity: 0.176098	Sterimol/B1: 2.55823	Sterimol/B2: 4.14543	Sterimol/B3: 5.31314
Sterimol/B4: 9.19187	Sterimol/L: 12.542

Surface and Volume Properties
Accessible surface: 536.963	Positive charged surface: 290.751	Negative charged surface: 243.954	Volume: 302.25
Hydrophobic surface: 508.202	Hydrophilic surface: 28.761

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.