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MMsINC code: MMs02028636

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NC(CO)(C)C)cc1

InChI:

InChI=1/C16H19N5O2/c1-16(2,9-22)20-14-13-8-19-21(15(13)18-10-17-14)11-4-6-12(23-3)7-5-11/h4-8,10,22H,9H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.38 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.66281	SlogP: 2.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0313123	Sterimol/B1: 2.50522	Sterimol/B2: 3.02822	Sterimol/B3: 4.59958
Sterimol/B4: 5.68736	Sterimol/L: 18.8697

Surface and Volume Properties
Accessible surface: 558.484	Positive charged surface: 411.784	Negative charged surface: 140.889	Volume: 299.25
Hydrophobic surface: 410.039	Hydrophilic surface: 148.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.