MMsINC Database Search


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MMsINC code: MMs01189983

Type: Neutral
Formula: C₁₉H₁₉FN₄O

SMILES:

Fc1cc(-n2ncc(C(=O)NCc3ccncc3)c2C(C)C)ccc1

InChI:

InChI=1/C19H19FN4O/c1-13(2)18-17(19(25)22-11-14-6-8-21-9-7-14)12-23-24(18)16-5-3-4-15(20)10-16/h3-10,12-13H,11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3521 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -3.20659	SlogP: 3.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0674503	Sterimol/B1: 2.52136	Sterimol/B2: 3.10309	Sterimol/B3: 4.69998
Sterimol/B4: 6.86326	Sterimol/L: 17.7903

Surface and Volume Properties
Accessible surface: 591.845	Positive charged surface: 376.307	Negative charged surface: 215.539	Volume: 322
Hydrophobic surface: 495.807	Hydrophilic surface: 96.038

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.