MMsINC Database Search


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MMsINC code: MMs00819378

Type: Ionized
Formula: C₁₂H₁₇FN₃O₂+

SMILES:

Fc1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)CC

InChI:

InChI=1/C12H16FN3O2/c1-2-14-5-7-15(8-6-14)12-4-3-10(16(17)18)9-11(12)13/h3-4,9H,2,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7887 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -2.74705	SlogP: 0.4587	Reactive groups: 0

Topological Properties
Globularity: 0.0597416	Sterimol/B1: 3.17618	Sterimol/B2: 3.21442	Sterimol/B3: 3.58001
Sterimol/B4: 4.36716	Sterimol/L: 15.7019

Surface and Volume Properties
Accessible surface: 464.944	Positive charged surface: 301.304	Negative charged surface: 163.64	Volume: 239.125
Hydrophobic surface: 324.088	Hydrophilic surface: 140.856

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

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Parent related molecule:

MMs00819377
CHEMBRIDGE-ZINC04984045