MMsINC Database Search


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MMsINC code: MMs01964528

Type: Neutral
Formula: C₁₆H₁₆FN₅O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2n(N=C(C)C(=N2)C)c1

InChI:

InChI=1/C16H16FN5O/c1-10-11(2)21-22-9-14(20-16(22)19-10)7-8-18-15(23)12-3-5-13(17)6-4-12/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)=84.9962 kcal/mol

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

Topological Properties
Globularity: 0.019963	Sterimol/B1: 2.42914	Sterimol/B2: 2.50773	Sterimol/B3: 4.00302
Sterimol/B4: 5.621	Sterimol/L: 19.58

Surface and Volume Properties
Accessible surface: 574.332	Positive charged surface: 337.785	Negative charged surface: 236.547	Volume: 287.875
Hydrophobic surface: 433.238	Hydrophilic surface: 141.094

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.