MMsINC Database Search


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MMsINC code: MMs03775638

Type: Neutral
Formula: C₂₂H₁₇N₆O+

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1c[n+]([nH]c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H16N6O/c29-21(26-22-24-18-10-4-5-11-19(18)25-22)17-14-28(16-8-2-1-3-9-16)27-20(17)15-7-6-12-23-13-15/h1-14H,(H2,24,25,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.246 kcal/mol

Physical Properties
Molecular Weight: 381.419 g/mol	logS: -5.64287	SlogP: 3.482	Reactive groups: 0

Topological Properties
Globularity: 0.010688	Sterimol/B1: 2.86005	Sterimol/B2: 3.08979	Sterimol/B3: 3.15584
Sterimol/B4: 10.6036	Sterimol/L: 18.5476

Surface and Volume Properties
Accessible surface: 651.498	Positive charged surface: 388.433	Negative charged surface: 263.065	Volume: 355.75
Hydrophobic surface: 529.134	Hydrophilic surface: 122.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.