MMsINC Database Search


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MMsINC code: MMs01661470

Type: Neutral
Formula: C₁₈H₁₇F₃N₄O₃

SMILES:

FC(F)(F)Oc1ccc(NC(=O)Cn2c3c(nc2NCCO)cccc3)cc1

InChI:

InChI=1/C18H17F3N4O3/c19-18(20,21)28-13-7-5-12(6-8-13)23-16(27)11-25-15-4-2-1-3-14(15)24-17(25)22-9-10-26/h1-8,26H,9-11H2,(H,22,24)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6505 kcal/mol

Physical Properties
Molecular Weight: 394.353 g/mol	logS: -5.08001	SlogP: 3.6641	Reactive groups: 0

Topological Properties
Globularity: 0.0862602	Sterimol/B1: 2.72858	Sterimol/B2: 2.87232	Sterimol/B3: 4.70631
Sterimol/B4: 10.5613	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 639.126	Positive charged surface: 356.207	Negative charged surface: 282.919	Volume: 333.875
Hydrophobic surface: 399.139	Hydrophilic surface: 239.987

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.