MMsINC Database Search


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MMsINC code: MMs00059179

Type: Neutral
Formula: C₉H₁₁FN+

SMILES:

FC1c2c(C[NH2+]C1)cccc2

InChI:

InChI=1/C9H10FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5416 kcal/mol

Physical Properties
Molecular Weight: 152.192 g/mol	logS: -1.54708	SlogP: 1.1361	Reactive groups: 0

Topological Properties
Globularity: 0.0833261	Sterimol/B1: 2.88042	Sterimol/B2: 2.96802	Sterimol/B3: 3.27214
Sterimol/B4: 4.66418	Sterimol/L: 9.76832

Surface and Volume Properties
Accessible surface: 333.008	Positive charged surface: 227.346	Negative charged surface: 105.662	Volume: 151
Hydrophobic surface: 247.496	Hydrophilic surface: 85.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs00059180
APOLLO-ZINC04348134