MMsINC Database Search


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MMsINC code: MMs00540733

Type: Ionized
Formula: C₉H₁₁F₃N₃O₂+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCC[NH3+])cc1

InChI:

InChI=1/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.702 kcal/mol

Physical Properties
Molecular Weight: 250.2 g/mol	logS: -2.69509	SlogP: 1.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0237812	Sterimol/B1: 2.36499	Sterimol/B2: 2.53664	Sterimol/B3: 2.77237
Sterimol/B4: 6.73435	Sterimol/L: 13.6234

Surface and Volume Properties
Accessible surface: 430.434	Positive charged surface: 215.265	Negative charged surface: 215.169	Volume: 199.875
Hydrophobic surface: 165.92	Hydrophilic surface: 264.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00540732
CHEMBLOCK-ZINC03888816