MMsINC Database Search


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MMsINC code: MMs03792098

Type: Ionized
Formula: C₁₆H₁₆FN₄+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1C[NH2+]Cc1ncccc1

InChI:

InChI=1/C16H15FN4/c17-14-6-4-12(5-7-14)16-13(10-20-21-16)9-18-11-15-3-1-2-8-19-15/h1-8,10,18H,9,11H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4886 kcal/mol

Physical Properties
Molecular Weight: 283.33 g/mol	logS: -2.88987	SlogP: 2.4072	Reactive groups: 0

Topological Properties
Globularity: 0.120724	Sterimol/B1: 3.16262	Sterimol/B2: 4.25862	Sterimol/B3: 4.28006
Sterimol/B4: 6.40551	Sterimol/L: 13.7533

Surface and Volume Properties
Accessible surface: 495.422	Positive charged surface: 331.674	Negative charged surface: 163.747	Volume: 276.5
Hydrophobic surface: 409.273	Hydrophilic surface: 86.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03792097
PUBCHEM-ZINC06549095