MMsINC Database Search


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MMsINC code: MMs01964395

Type: Neutral
Formula: C₁₆H₁₆FN₅O

SMILES:

Fc1ccccc1C(=O)NCCc1nc2n(N=C(C)C(=N2)C)c1

InChI:

InChI=1/C16H16FN5O/c1-10-11(2)21-22-9-12(20-16(22)19-10)7-8-18-15(23)13-5-3-4-6-14(13)17/h3-6,9H,7-8H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0162 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -4.06549	SlogP: 2.32467	Reactive groups: 0

Topological Properties
Globularity: 0.020278	Sterimol/B1: 2.42542	Sterimol/B2: 2.50622	Sterimol/B3: 4.02545
Sterimol/B4: 5.61131	Sterimol/L: 19.3042

Surface and Volume Properties
Accessible surface: 571.552	Positive charged surface: 342.426	Negative charged surface: 229.126	Volume: 289.5
Hydrophobic surface: 433.424	Hydrophilic surface: 138.128

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.