MMsINC Database Search


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MMsINC code: MMs02046033

Type: Neutral
Formula: C₁₇H₁₈FN₅O

SMILES:

Fc1ccc(-n2ncc3c2ncnc3N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C17H18FN5O/c1-11-8-22(9-12(2)24-11)16-15-7-21-23(17(15)20-10-19-16)14-5-3-13(18)4-6-14/h3-7,10-12H,8-9H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.369 kcal/mol

Physical Properties
Molecular Weight: 327.363 g/mol	logS: -4.53238	SlogP: 2.5682	Reactive groups: 0

Topological Properties
Globularity: 0.0487915	Sterimol/B1: 1.969	Sterimol/B2: 3.8388	Sterimol/B3: 4.82395
Sterimol/B4: 5.8374	Sterimol/L: 16.5578

Surface and Volume Properties
Accessible surface: 554.825	Positive charged surface: 370.122	Negative charged surface: 180.798	Volume: 300.75
Hydrophobic surface: 432.514	Hydrophilic surface: 122.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.