MMsINC Database Search


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MMsINC code: MMs01015715

Type: Neutral
Formula: C₁₅H₁₅FN₃+

SMILES:

Fc1ccccc1CNc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C15H14FN3/c1-19-14-9-5-4-8-13(14)18-15(19)17-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.49992 kcal/mol

Physical Properties
Molecular Weight: 256.304 g/mol	logS: -4.13528	SlogP: 3.3692	Reactive groups: 0

Topological Properties
Globularity: 0.0610558	Sterimol/B1: 2.08312	Sterimol/B2: 3.12272	Sterimol/B3: 4.18884
Sterimol/B4: 6.78229	Sterimol/L: 15.779

Surface and Volume Properties
Accessible surface: 488.803	Positive charged surface: 314.154	Negative charged surface: 174.649	Volume: 251.625
Hydrophobic surface: 412.601	Hydrophilic surface: 76.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01015716
CHEMDIV-ZINC06752525