MMsINC Database Search


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MMsINC code: MMs00441915

Type: Neutral
Formula: C₁₂H₁₅FN₃+

SMILES:

Fc1ccc(-n2nc(C)c(C[NH3+])c2C)cc1

InChI:

InChI=1/C12H14FN3/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,7,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4589 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -2.10108	SlogP: 1.63654	Reactive groups: 0

Topological Properties
Globularity: 0.049063	Sterimol/B1: 2.38701	Sterimol/B2: 2.88834	Sterimol/B3: 2.96068
Sterimol/B4: 6.7387	Sterimol/L: 13.2826

Surface and Volume Properties
Accessible surface: 442.712	Positive charged surface: 278.644	Negative charged surface: 164.068	Volume: 219.5
Hydrophobic surface: 356.853	Hydrophilic surface: 85.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00441916
ASINEX-ZINC06667693