MMsINC Database Search


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MMsINC code: MMs02626406

Type: Neutral
Formula: C₁₆H₁₆F₃N₅

SMILES:

FC(F)(F)c1nc(N(C)C)c2ncn(c2n1)Cc1ccc(cc1)C

InChI:

InChI=1/C16H16F3N5/c1-10-4-6-11(7-5-10)8-24-9-20-12-13(23(2)3)21-15(16(17,18)19)22-14(12)24/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.089 kcal/mol

Physical Properties
Molecular Weight: 335.333 g/mol	logS: -4.73481	SlogP: 3.84572	Reactive groups: 0

Topological Properties
Globularity: 0.114671	Sterimol/B1: 2.2695	Sterimol/B2: 4.74347	Sterimol/B3: 5.52665
Sterimol/B4: 5.76113	Sterimol/L: 15.1835

Surface and Volume Properties
Accessible surface: 556.259	Positive charged surface: 352.459	Negative charged surface: 203.801	Volume: 293.625
Hydrophobic surface: 405.568	Hydrophilic surface: 150.691

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.