MMsINC Database Search


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MMsINC code: MMs02662595

Type: Neutral
Formula: C₁₅H₁₇FN₄O₂

SMILES:

Fc1cnc(nc1N1CCOCC1)Nc1ccccc1OC

InChI:

InChI=1/C15H17FN4O2/c1-21-13-5-3-2-4-12(13)18-15-17-10-11(16)14(19-15)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)=129.056 kcal/mol

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

Topological Properties
Globularity: 0.0382546	Sterimol/B1: 2.51477	Sterimol/B2: 2.55272	Sterimol/B3: 3.89323
Sterimol/B4: 7.7797	Sterimol/L: 15.2857

Surface and Volume Properties
Accessible surface: 535.19	Positive charged surface: 419.224	Negative charged surface: 115.965	Volume: 277.125
Hydrophobic surface: 462.993	Hydrophilic surface: 72.197

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.