MMsINC Database Search


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MMsINC code: MMs01190058

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1ccc(-n2nc(C3CC3)c(C(=O)NCc3ccncc3)c2C)cc1

InChI:

InChI=1/C20H19FN4O/c1-13-18(20(26)23-12-14-8-10-22-11-9-14)19(15-2-3-15)24-25(13)17-6-4-16(21)5-7-17/h4-11,15H,2-3,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0167 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -3.41794	SlogP: 3.78862	Reactive groups: 0

Topological Properties
Globularity: 0.0853165	Sterimol/B1: 3.09689	Sterimol/B2: 3.23912	Sterimol/B3: 4.74305
Sterimol/B4: 8.57726	Sterimol/L: 16.7221

Surface and Volume Properties
Accessible surface: 629.495	Positive charged surface: 384.685	Negative charged surface: 244.81	Volume: 336.5
Hydrophobic surface: 518.349	Hydrophilic surface: 111.146

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.