MMsINC Database Search


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MMsINC code: MMs02650385

Type: Neutral
Formula: C₁₅H₁₇FN₄O₂

SMILES:

Fc1cnc(nc1Nc1ccccc1OC)N1CCOCC1

InChI:

InChI=1/C15H17FN4O2/c1-21-13-5-3-2-4-12(13)18-14-11(16)10-17-15(19-14)20-6-8-22-9-7-20/h2-5,10H,6-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.653 kcal/mol

Physical Properties
Molecular Weight: 304.325 g/mol	logS: -3.38531	SlogP: 2.2045	Reactive groups: 0

Topological Properties
Globularity: 0.0602088	Sterimol/B1: 2.42361	Sterimol/B2: 4.27194	Sterimol/B3: 5.24319
Sterimol/B4: 5.43011	Sterimol/L: 15.1512

Surface and Volume Properties
Accessible surface: 524.802	Positive charged surface: 412.771	Negative charged surface: 112.031	Volume: 276.375
Hydrophobic surface: 461.906	Hydrophilic surface: 62.896

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.