MMsINC Database Search


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MMsINC code: MMs00130601

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC

InChI:

InChI=1/C16H14FN5O/c1-2-22-20-15(19-21-22)13-5-3-4-6-14(13)18-16(23)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.848 kcal/mol

Physical Properties
Molecular Weight: 311.32 g/mol	logS: -4.50731	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0448467	Sterimol/B1: 2.0916	Sterimol/B2: 2.27107	Sterimol/B3: 3.80406
Sterimol/B4: 9.4336	Sterimol/L: 14.6451

Surface and Volume Properties
Accessible surface: 541.376	Positive charged surface: 301.561	Negative charged surface: 239.814	Volume: 282.375
Hydrophobic surface: 440.293	Hydrophilic surface: 101.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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.