MMsINC Database Search


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MMsINC code: MMs00269325

Type: Neutral
Formula: C₁₇H₂₀FN₅O₃

SMILES:

Fc1ccccc1Cn1c2c(nc1NCCOC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20FN5O3/c1-21-14-13(15(24)22(2)17(21)25)23(16(20-14)19-8-9-26-3)10-11-6-4-5-7-12(11)18/h4-7H,8-10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.95891 kcal/mol

Physical Properties
Molecular Weight: 361.377 g/mol	logS: -3.29205	SlogP: 2.037	Reactive groups: 0

Topological Properties
Globularity: 0.106269	Sterimol/B1: 2.30183	Sterimol/B2: 2.3381	Sterimol/B3: 4.9196
Sterimol/B4: 10.542	Sterimol/L: 15.5351

Surface and Volume Properties
Accessible surface: 598.191	Positive charged surface: 470.268	Negative charged surface: 127.923	Volume: 329.25
Hydrophobic surface: 493.403	Hydrophilic surface: 104.788

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.