MMsINC Database Search


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MMsINC code: MMs00927816

Type: Neutral
Formula: C₂₁H₁₅ClFN₃

SMILES:

Clc1ccccc1CNc1nc(nc2c1cccc2)-c1ccccc1F

InChI:

InChI=1/C21H15ClFN3/c22-17-10-4-1-7-14(17)13-24-20-16-9-3-6-12-19(16)25-21(26-20)15-8-2-5-11-18(15)23/h1-12H,13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8774 kcal/mol

Physical Properties
Molecular Weight: 363.823 g/mol	logS: -7.72497	SlogP: 5.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0497448	Sterimol/B1: 2.40468	Sterimol/B2: 4.47487	Sterimol/B3: 5.87474
Sterimol/B4: 8.62187	Sterimol/L: 16.616

Surface and Volume Properties
Accessible surface: 604.403	Positive charged surface: 299.454	Negative charged surface: 294.417	Volume: 334.25
Hydrophobic surface: 564.4	Hydrophilic surface: 40.003

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.