MMsINC Database Search


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MMsINC code: MMs03077522

Type: Neutral
Formula: C₁₇H₁₈FN₅O₂

SMILES:

Fc1nc(N)c2nc(n(c2n1)CCCC)Cc1cc2OCOc2cc1

InChI:

InChI=1/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4533 kcal/mol

Physical Properties
Molecular Weight: 343.362 g/mol	logS: -4.92886	SlogP: 2.93357	Reactive groups: 1

Topological Properties
Globularity: 0.153463	Sterimol/B1: 2.52557	Sterimol/B2: 3.51831	Sterimol/B3: 5.00603
Sterimol/B4: 11.1307	Sterimol/L: 13.6443

Surface and Volume Properties
Accessible surface: 585.175	Positive charged surface: 397.635	Negative charged surface: 187.54	Volume: 310.75
Hydrophobic surface: 365.11	Hydrophilic surface: 220.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.