MMsINC Database Search


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MMsINC code: MMs01551061

Type: Neutral
Formula: C₁₄H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NCCNC(=O)C(C)(C)C

InChI:

InChI=1/C14H18F3N3O3/c1-13(2,3)12(21)19-7-6-18-11-5-4-9(20(22)23)8-10(11)14(15,16)17/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7962 kcal/mol

Physical Properties
Molecular Weight: 333.31 g/mol	logS: -3.81336	SlogP: 3.4993	Reactive groups: 0

Topological Properties
Globularity: 0.0345843	Sterimol/B1: 3.62288	Sterimol/B2: 3.62543	Sterimol/B3: 3.73444
Sterimol/B4: 5.48851	Sterimol/L: 17.6242

Surface and Volume Properties
Accessible surface: 561.204	Positive charged surface: 268.328	Negative charged surface: 292.876	Volume: 283.625
Hydrophobic surface: 296.044	Hydrophilic surface: 265.16

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