MMsINC Database Search


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MMsINC code: MMs01190136

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1cc(-n2nc(C3CC3)c(C(=O)NCc3cccnc3)c2C)ccc1

InChI:

InChI=1/C20H19FN4O/c1-13-18(20(26)23-12-14-4-3-9-22-11-14)19(15-7-8-15)24-25(13)17-6-2-5-16(21)10-17/h2-6,9-11,15H,7-8,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8581 kcal/mol

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

Topological Properties
Globularity: 0.0873119	Sterimol/B1: 3.11858	Sterimol/B2: 3.18951	Sterimol/B3: 5.08301
Sterimol/B4: 8.56911	Sterimol/L: 17.0193

Surface and Volume Properties
Accessible surface: 630.546	Positive charged surface: 379.251	Negative charged surface: 251.295	Volume: 337.875
Hydrophobic surface: 519.98	Hydrophilic surface: 110.566

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.