MMsINC Database Search


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MMsINC code: MMs03217086

Type: Neutral
Formula: C₁₇H₁₇F₂N₃O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CCNCC1)C1CC1

InChI:

InChI=1/C17H17F2N3O3/c18-12-7-10-14(13(19)15(12)21-5-3-20-4-6-21)22(9-1-2-9)8-11(16(10)23)17(24)25/h7-9,20H,1-6H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.128 kcal/mol

Physical Properties
Molecular Weight: 349.337 g/mol	logS: -3.02957	SlogP: 1.508	Reactive groups: 1

Topological Properties
Globularity: 0.0678542	Sterimol/B1: 2.63162	Sterimol/B2: 3.44645	Sterimol/B3: 3.71884
Sterimol/B4: 7.78627	Sterimol/L: 15.4567

Surface and Volume Properties
Accessible surface: 546.086	Positive charged surface: 373.863	Negative charged surface: 172.222	Volume: 300
Hydrophobic surface: 337.848	Hydrophilic surface: 208.238

Pharmacophoric Properties
Hydrogen bond donors: 3	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.