MMsINC Database Search


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MMsINC code: MMs02612581

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)C(Oc1nc(cc(n1)C)C)Cc1nccnc1

InChI:

InChI=1/C19H17F3N4O/c1-12-9-13(2)26-18(25-12)27-17(10-16-11-23-7-8-24-16)14-3-5-15(6-4-14)19(20,21)22/h3-9,11,17H,10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.303 kcal/mol

Physical Properties
Molecular Weight: 374.366 g/mol	logS: -3.8571	SlogP: 4.67201	Reactive groups: 0

Topological Properties
Globularity: 0.112348	Sterimol/B1: 2.52483	Sterimol/B2: 4.582	Sterimol/B3: 5.61401
Sterimol/B4: 6.62905	Sterimol/L: 14.7625

Surface and Volume Properties
Accessible surface: 584.95	Positive charged surface: 331.816	Negative charged surface: 253.133	Volume: 329.25
Hydrophobic surface: 437.135	Hydrophilic surface: 147.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.