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MMsINC code: MMs02614149

Type: Neutral
Formula: C₁₆H₁₇FN₅+

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)NCCCn1cc[nH+]c1

InChI:

InChI=1/C16H16FN5/c17-15-4-2-13(3-5-15)14-10-20-16(21-11-14)19-6-1-8-22-9-7-18-12-22/h2-5,7,9-12H,1,6,8H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5083 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -3.87725	SlogP: 2.6669	Reactive groups: 0

Topological Properties
Globularity: 0.0259728	Sterimol/B1: 2.59556	Sterimol/B2: 2.97638	Sterimol/B3: 3.83708
Sterimol/B4: 4.78279	Sterimol/L: 20.1983

Surface and Volume Properties
Accessible surface: 578.194	Positive charged surface: 442.731	Negative charged surface: 129.279	Volume: 290.5
Hydrophobic surface: 409.204	Hydrophilic surface: 168.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs02614150
PEAKDALE-ZINC01736557