MMsINC Database Search


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MMsINC code: MMs00842095

Type: Neutral
Formula: C₁₆H₁₆FN₅O

SMILES:

Fc1ccc(cc1)CNC(=O)Cc1nc2n(n1)C(=CC(=N2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6475 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -3.772	SlogP: 2.50927	Reactive groups: 0

Topological Properties
Globularity: 0.0277166	Sterimol/B1: 2.38813	Sterimol/B2: 2.69855	Sterimol/B3: 3.89664
Sterimol/B4: 6.48272	Sterimol/L: 19.191

Surface and Volume Properties
Accessible surface: 582.951	Positive charged surface: 347.39	Negative charged surface: 235.561	Volume: 289.375
Hydrophobic surface: 459.922	Hydrophilic surface: 123.029

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.