MMsINC Database Search


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MMsINC code: MMs01529652

Type: Ionized
Formula: C₁₁H₁₃FN₃+

SMILES:

Fc1ccccc1C(N)c1[nH+]ccn1C

InChI:

InChI=1/C11H12FN3/c1-15-7-6-14-11(15)10(13)8-4-2-3-5-9(8)12/h2-7,10H,13H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5508 kcal/mol

Physical Properties
Molecular Weight: 206.244 g/mol	logS: -1.41834	SlogP: 1.4811	Reactive groups: 0

Topological Properties
Globularity: 0.262195	Sterimol/B1: 2.21458	Sterimol/B2: 3.53633	Sterimol/B3: 3.58895
Sterimol/B4: 6.11244	Sterimol/L: 11.1758

Surface and Volume Properties
Accessible surface: 408.024	Positive charged surface: 314.665	Negative charged surface: 93.3586	Volume: 203.75
Hydrophobic surface: 261.536	Hydrophilic surface: 146.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs01529650
ENAMINE-ZINC03888571