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MMsINC code: MMs01154016

Type: Ionized
Formula: C₁₆H₁₈F₃N₄O₂+

SMILES:

FC(F)(F)c1cc(ccc1)-c1onc(n1)CC(=O)N1CC([NH2+]CC1)C

InChI:

InChI=1/C16H17F3N4O2/c1-10-9-23(6-5-20-10)14(24)8-13-21-15(25-22-13)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,20H,5-6,8-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7569 kcal/mol

Physical Properties
Molecular Weight: 355.34 g/mol	logS: -4.56049	SlogP: 1.40347	Reactive groups: 0

Topological Properties
Globularity: 0.0572007	Sterimol/B1: 2.17635	Sterimol/B2: 2.52252	Sterimol/B3: 4.77577
Sterimol/B4: 5.98122	Sterimol/L: 17.9012

Surface and Volume Properties
Accessible surface: 590.182	Positive charged surface: 334.564	Negative charged surface: 255.618	Volume: 306.125
Hydrophobic surface: 342.367	Hydrophilic surface: 247.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01154015
COMGENEX-ZINC04710653