MMsINC Database Search


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MMsINC code: MMs02046097

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O(CC(Nc1ncnc2n(ncc12)-c1ccc(cc1)C)C)C

InChI:

InChI=1/C16H19N5O/c1-11-4-6-13(7-5-11)21-16-14(8-19-21)15(17-10-18-16)20-12(2)9-22-3/h4-8,10,12H,9H2,1-3H3,(H,17,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6222 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -4.10432	SlogP: 2.57072	Reactive groups: 0

Topological Properties
Globularity: 0.022532	Sterimol/B1: 3.02784	Sterimol/B2: 3.21774	Sterimol/B3: 3.9586
Sterimol/B4: 4.82292	Sterimol/L: 18.3911

Surface and Volume Properties
Accessible surface: 572.925	Positive charged surface: 425.462	Negative charged surface: 141.211	Volume: 296.625
Hydrophobic surface: 483.3	Hydrophilic surface: 89.625

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

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.