MMsINC Database Search


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MMsINC code: MMs00368787

Type: Neutral
Formula: C₁₆H₁₆FN₅O₃

SMILES:

Fc1cc(NC(=O)CCn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1

InChI:

InChI=1/C16H16FN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)7-6-12(23)19-11-5-3-4-10(17)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.07761 kcal/mol

Physical Properties
Molecular Weight: 345.334 g/mol	logS: -2.86166	SlogP: 1.9592	Reactive groups: 0

Topological Properties
Globularity: 0.0475622	Sterimol/B1: 3.1954	Sterimol/B2: 3.5453	Sterimol/B3: 3.72867
Sterimol/B4: 6.32769	Sterimol/L: 17.9318

Surface and Volume Properties
Accessible surface: 578.449	Positive charged surface: 397.707	Negative charged surface: 180.741	Volume: 304.25
Hydrophobic surface: 447.405	Hydrophilic surface: 131.044

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.