MMsINC Database Search


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MMsINC code: MMs02614595

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(NCCOC)c1)-c1ccncc1

InChI:

InChI=1/C18H17FN4O/c1-24-11-10-21-17-12-16(14-4-2-3-5-15(14)19)22-18(23-17)13-6-8-20-9-7-13/h2-9,12H,10-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7941 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.65578	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.0189159	Sterimol/B1: 2.4185	Sterimol/B2: 3.53654	Sterimol/B3: 7.20037
Sterimol/B4: 7.31733	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 592.149	Positive charged surface: 418.555	Negative charged surface: 161.68	Volume: 308.625
Hydrophobic surface: 508.386	Hydrophilic surface: 83.763

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.