MMsINC Database Search


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MMsINC code: MMs01433177

Type: Neutral
Formula: C₁₆H₁₇N₄O+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)cccc2)NCC

InChI:

InChI=1/C16H16N4O/c1-2-17-16(21)19-15-14(12-8-4-3-5-9-12)18-13-10-6-7-11-20(13)15/h3-11H,2H2,1H3,(H2,17,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9844 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -4.65986	SlogP: 2.5618	Reactive groups: 0

Topological Properties
Globularity: 0.0565035	Sterimol/B1: 2.64931	Sterimol/B2: 3.13766	Sterimol/B3: 6.36493
Sterimol/B4: 7.45314	Sterimol/L: 13.0629

Surface and Volume Properties
Accessible surface: 542.313	Positive charged surface: 354.255	Negative charged surface: 188.058	Volume: 277.375
Hydrophobic surface: 413.229	Hydrophilic surface: 129.084

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