MMsINC Database Search


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MMsINC code: MMs03881167

Type: Neutral
Formula: C₁₁H₇ClFN₅

SMILES:

Clc1cc(Nc2ncnc3[nH]cnc23)ccc1F

InChI:

InChI=1/C11H7ClFN5/c12-7-3-6(1-2-8(7)13)18-11-9-10(15-4-14-9)16-5-17-11/h1-5H,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3005 kcal/mol

Physical Properties
Molecular Weight: 263.663 g/mol	logS: -4.43279	SlogP: 2.889	Reactive groups: 0

Topological Properties
Globularity: 0.0246194	Sterimol/B1: 2.097	Sterimol/B2: 3.51432	Sterimol/B3: 3.85971
Sterimol/B4: 4.8366	Sterimol/L: 13.6678

Surface and Volume Properties
Accessible surface: 434.704	Positive charged surface: 255.511	Negative charged surface: 179.193	Volume: 212.875
Hydrophobic surface: 311.105	Hydrophilic surface: 123.599

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.