MMsINC Database Search


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MMsINC code: MMs03109490

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1ccccc1-c1ncnc(NCc2ncc(nc2)C)c1

InChI:

InChI=1/C17H17N5O/c1-12-8-19-13(9-18-12)10-20-17-7-15(21-11-22-17)14-5-3-4-6-16(14)23-2/h3-9,11H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1898 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.55895	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.0216657	Sterimol/B1: 3.54114	Sterimol/B2: 3.6134	Sterimol/B3: 5.0605
Sterimol/B4: 5.63299	Sterimol/L: 17.9355

Surface and Volume Properties
Accessible surface: 576.539	Positive charged surface: 427.056	Negative charged surface: 144.071	Volume: 300
Hydrophobic surface: 459.253	Hydrophilic surface: 117.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.