MMsINC Database Search


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MMsINC code: MMs03431085

Type: Neutral
Formula: C₂₀H₁₈N₅O₂+

SMILES:

O(C(=O)c1c2c([n+]([nH]c2C)-c2ncccc2)nc(c1)-c1ccncc1)CC

InChI:

InChI=1/C20H17N5O2/c1-3-27-20(26)15-12-16(14-7-10-21-11-8-14)23-19-18(15)13(2)24-25(19)17-6-4-5-9-22-17/h4-12H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.569 kcal/mol

Physical Properties
Molecular Weight: 360.397 g/mol	logS: -4.55249	SlogP: 2.78172	Reactive groups: 0

Topological Properties
Globularity: 0.021766	Sterimol/B1: 2.54408	Sterimol/B2: 3.64823	Sterimol/B3: 5.54911
Sterimol/B4: 8.15624	Sterimol/L: 17.2085

Surface and Volume Properties
Accessible surface: 621.32	Positive charged surface: 422.104	Negative charged surface: 187.877	Volume: 342
Hydrophobic surface: 498.785	Hydrophilic surface: 122.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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.