MMsINC Database Search


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MMsINC code: MMs00586693

Type: Neutral
Formula: C₁₇H₁₂FN₅

SMILES:

Fc1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1

InChI:

InChI=1/C17H12FN5/c18-12-6-8-13(9-7-12)22-16-15-10-21-23(17(15)20-11-19-16)14-4-2-1-3-5-14/h1-11H,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6643 kcal/mol

Physical Properties
Molecular Weight: 305.316 g/mol	logS: -5.27939	SlogP: 3.6982	Reactive groups: 0

Topological Properties
Globularity: 0.0259206	Sterimol/B1: 2.81412	Sterimol/B2: 2.95494	Sterimol/B3: 3.81581
Sterimol/B4: 5.11044	Sterimol/L: 17.6005

Surface and Volume Properties
Accessible surface: 527.367	Positive charged surface: 308.632	Negative charged surface: 213.189	Volume: 278.25
Hydrophobic surface: 455.349	Hydrophilic surface: 72.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.