MMsINC Database Search


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MMsINC code: MMs03386610

Type: Neutral
Formula: C₁₈H₁₅FN₅O+

SMILES:

Fc1ccccc1C(=O)Nc1[n+]([nH]c(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14FN5O/c1-11-10-16(22-17(25)12-6-2-3-7-13(12)19)24(23-11)18-20-14-8-4-5-9-15(14)21-18/h2-10H,1H3,(H2,20,21,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5589 kcal/mol

Physical Properties
Molecular Weight: 336.35 g/mol	logS: -5.42546	SlogP: 2.86752	Reactive groups: 0

Topological Properties
Globularity: 0.00343557	Sterimol/B1: 1.969	Sterimol/B2: 2.10132	Sterimol/B3: 2.51232
Sterimol/B4: 11.4006	Sterimol/L: 15.4943

Surface and Volume Properties
Accessible surface: 570.142	Positive charged surface: 319.955	Negative charged surface: 250.187	Volume: 306.125
Hydrophobic surface: 460.268	Hydrophilic surface: 109.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.