MMsINC Database Search


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MMsINC code: MMs03345600

Type: Ionized
Formula: C₁₈H₂₀FN₄+

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)CC[NH+](C)C

InChI:

InChI=1/C18H19FN4/c1-23(2)12-11-17-20-15-9-5-3-7-13(15)18(22-17)21-16-10-6-4-8-14(16)19/h3-10H,11-12H2,1-2H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.588 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -4.10133	SlogP: 2.19947	Reactive groups: 0

Topological Properties
Globularity: 0.073117	Sterimol/B1: 2.32321	Sterimol/B2: 4.60005	Sterimol/B3: 4.85885
Sterimol/B4: 8.61895	Sterimol/L: 14.9162

Surface and Volume Properties
Accessible surface: 588.888	Positive charged surface: 400.291	Negative charged surface: 183.135	Volume: 314.125
Hydrophobic surface: 493.372	Hydrophilic surface: 95.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03345599
PUBCHEM-ZINC05680180