MMsINC Database Search


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MMsINC code: MMs03517623

Type: Neutral
Formula: C₂₁H₁₈N₅O+

SMILES:

O(C)c1ccc(cc1)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

InChI:

InChI=1/C21H17N5O/c1-13-18-19(14-8-10-16(27-2)11-9-14)17(12-22)20(23)24-21(18)26(25-13)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.902 kcal/mol

Physical Properties
Molecular Weight: 356.409 g/mol	logS: -6.51322	SlogP: 3.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0530109	Sterimol/B1: 2.39769	Sterimol/B2: 3.42953	Sterimol/B3: 3.53421
Sterimol/B4: 8.45472	Sterimol/L: 18.3904

Surface and Volume Properties
Accessible surface: 610.919	Positive charged surface: 388.242	Negative charged surface: 216.86	Volume: 343.5
Hydrophobic surface: 435.153	Hydrophilic surface: 175.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.