MMsINC Database Search


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MMsINC code: MMs03106539

Type: Neutral
Formula: C₂₁H₁₇F₂N₅O

SMILES:

Fc1ccc(cc1)C1=Nc2c(nc(nc2)N(C)C)N(Cc2ccc(F)cc2)C1=O

InChI:

InChI=1/C21H17F2N5O/c1-27(2)21-24-11-17-19(26-21)28(12-13-3-7-15(22)8-4-13)20(29)18(25-17)14-5-9-16(23)10-6-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9643 kcal/mol

Physical Properties
Molecular Weight: 393.397 g/mol	logS: -5.95449	SlogP: 3.7548	Reactive groups: 0

Topological Properties
Globularity: 0.0925856	Sterimol/B1: 2.23637	Sterimol/B2: 3.54781	Sterimol/B3: 4.11049
Sterimol/B4: 9.76227	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 614.478	Positive charged surface: 398.771	Negative charged surface: 215.706	Volume: 354.75
Hydrophobic surface: 558.784	Hydrophilic surface: 55.694

Pharmacophoric Properties
Hydrogen bond donors: 0	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.