MMsINC Database Search


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MMsINC code: MMs00056802

Type: Ionized
Formula: C₁₁H₁₃F₃N₃O₂+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1

InChI:

InChI=1/C11H12F3N3O2/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3598 kcal/mol

Physical Properties
Molecular Weight: 276.238 g/mol	logS: -3.05046	SlogP: 1.3085	Reactive groups: 0

Topological Properties
Globularity: 0.134189	Sterimol/B1: 2.53519	Sterimol/B2: 3.59449	Sterimol/B3: 3.59485
Sterimol/B4: 6.24266	Sterimol/L: 13.1173

Surface and Volume Properties
Accessible surface: 432.525	Positive charged surface: 242.545	Negative charged surface: 189.98	Volume: 224.75
Hydrophobic surface: 213.7	Hydrophilic surface: 218.825

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

search links for this molecule:

Parent related molecule:

MMs00056801
APOLLO-ZINC04132887