MMsINC Database Search


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MMsINC code: MMs02115479

Type: Neutral
Formula: C₁₇H₁₁F₃N₄O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc([N+](=O)[O-])c(-n3ccnc3)cc2)ccc1

InChI:

InChI=1/C17H11F3N4O3/c18-17(19,20)12-2-1-3-13(9-12)22-16(25)11-4-5-14(15(8-11)24(26)27)23-7-6-21-10-23/h1-10H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.341 kcal/mol

Physical Properties
Molecular Weight: 376.294 g/mol	logS: -5.52374	SlogP: 4.3631	Reactive groups: 0

Topological Properties
Globularity: 0.0211563	Sterimol/B1: 2.53967	Sterimol/B2: 2.75351	Sterimol/B3: 3.64671
Sterimol/B4: 6.97876	Sterimol/L: 17.7697

Surface and Volume Properties
Accessible surface: 566.63	Positive charged surface: 244.512	Negative charged surface: 322.117	Volume: 302.375
Hydrophobic surface: 329.562	Hydrophilic surface: 237.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.