MMsINC Database Search


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MMsINC code: MMs01367070

Type: Neutral
Formula: C₁₇H₁₈FN₅O₂

SMILES:

Fc1ccccc1C(=O)NCC(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H18FN5O2/c18-14-5-2-1-4-13(14)16(25)21-12-15(24)22-8-10-23(11-9-22)17-19-6-3-7-20-17/h1-7H,8-12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.242 kcal/mol

Physical Properties
Molecular Weight: 343.362 g/mol	logS: -3.26776	SlogP: 0.6943	Reactive groups: 0

Topological Properties
Globularity: 0.0385892	Sterimol/B1: 2.7148	Sterimol/B2: 2.97287	Sterimol/B3: 4.37412
Sterimol/B4: 5.53744	Sterimol/L: 19.6555

Surface and Volume Properties
Accessible surface: 590.981	Positive charged surface: 411.595	Negative charged surface: 179.387	Volume: 313.25
Hydrophobic surface: 485.655	Hydrophilic surface: 105.326

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.