MMsINC Database Search


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MMsINC code: MMs01058396

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(C)c1ccc(Nc2ncnc3n4CCCCc4nc23)cc1

InChI:

InChI=1/C16H17N5O/c1-22-12-7-5-11(6-8-12)19-15-14-16(18-10-17-15)21-9-3-2-4-13(21)20-14/h5-8,10H,2-4,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2202 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -3.76714	SlogP: 3.18117	Reactive groups: 0

Topological Properties
Globularity: 0.0211288	Sterimol/B1: 2.78258	Sterimol/B2: 3.22005	Sterimol/B3: 3.58298
Sterimol/B4: 5.39759	Sterimol/L: 18.1145

Surface and Volume Properties
Accessible surface: 537.355	Positive charged surface: 423.589	Negative charged surface: 113.766	Volume: 283.25
Hydrophobic surface: 433.971	Hydrophilic surface: 103.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.