MMsINC Database Search


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MMsINC code: MMs02273394

Type: Neutral
Formula: C₁₁H₁₄FN₂+

SMILES:

Fc1cc2c([nH]cc2C(C[NH3+])C)cc1

InChI:

InChI=1/C11H13FN2/c1-7(5-13)10-6-14-11-3-2-8(12)4-9(10)11/h2-4,6-7,14H,5,13H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8827 kcal/mol

Physical Properties
Molecular Weight: 193.245 g/mol	logS: -1.87353	SlogP: 1.6524	Reactive groups: 0

Topological Properties
Globularity: 0.118841	Sterimol/B1: 2.35528	Sterimol/B2: 3.84607	Sterimol/B3: 4.86363
Sterimol/B4: 4.89671	Sterimol/L: 11.9633

Surface and Volume Properties
Accessible surface: 406.252	Positive charged surface: 267.31	Negative charged surface: 134.733	Volume: 195.625
Hydrophobic surface: 271.217	Hydrophilic surface: 135.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02273395
NCID-ZINC01627084