MMsINC Database Search


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MMsINC code: MMs00508732

Type: Neutral
Formula: C₁₆H₁₄F₃N₅O₄

SMILES:

FC(F)(F)Oc1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C16H14F3N5O4/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-9-3-5-10(6-4-9)28-16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8252 kcal/mol

Physical Properties
Molecular Weight: 397.313 g/mol	logS: -3.87409	SlogP: 2.7485	Reactive groups: 0

Topological Properties
Globularity: 0.0936392	Sterimol/B1: 2.52738	Sterimol/B2: 4.70275	Sterimol/B3: 5.55208
Sterimol/B4: 5.66592	Sterimol/L: 17.688

Surface and Volume Properties
Accessible surface: 598.962	Positive charged surface: 363.723	Negative charged surface: 235.239	Volume: 313
Hydrophobic surface: 358.875	Hydrophilic surface: 240.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.