MMsINC Database Search


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MMsINC code: MMs03028620

Type: Ionized
Formula: C₁₀H₁₄FN₂+

SMILES:

Fc1cc(cnc1)C1[NH+](CCC1)C

InChI:

InChI=1/C10H13FN2/c1-13-4-2-3-10(13)8-5-9(11)7-12-6-8/h5-7,10H,2-4H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6713 kcal/mol

Physical Properties
Molecular Weight: 181.234 g/mol	logS: -0.82116	SlogP: 0.6658	Reactive groups: 0

Topological Properties
Globularity: 0.217925	Sterimol/B1: 2.27042	Sterimol/B2: 2.71643	Sterimol/B3: 4.60464
Sterimol/B4: 5.7708	Sterimol/L: 11.2302

Surface and Volume Properties
Accessible surface: 375.465	Positive charged surface: 294.215	Negative charged surface: 81.2496	Volume: 183.25
Hydrophobic surface: 319.272	Hydrophilic surface: 56.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03028619
PUBCHEM-ZINC03633883