MMsINC Database Search


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MMsINC code: MMs02100713

Type: Neutral
Formula: C₁₈H₁₉F₃N₆

SMILES:

FC(F)(F)c1n2N=C(N3CCN(CC3)c3c(cccc3C)C)C=Cc2nn1

InChI:

InChI=1/C18H19F3N6/c1-12-4-3-5-13(2)16(12)26-10-8-25(9-11-26)15-7-6-14-22-23-17(18(19,20)21)27(14)24-15/h3-7H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.468 kcal/mol

Physical Properties
Molecular Weight: 376.386 g/mol	logS: -3.6906	SlogP: 3.23584	Reactive groups: 0

Topological Properties
Globularity: 0.132877	Sterimol/B1: 2.56844	Sterimol/B2: 3.37389	Sterimol/B3: 5.73594
Sterimol/B4: 5.97823	Sterimol/L: 16.2831

Surface and Volume Properties
Accessible surface: 584.754	Positive charged surface: 307.705	Negative charged surface: 277.049	Volume: 327.375
Hydrophobic surface: 396.075	Hydrophilic surface: 188.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.