MMsINC Database Search


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MMsINC code: MMs00851593

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

OCC(Nc1ncnc2n(ncc12)-c1cc(ccc1)C)CC

InChI:

InChI=1/C16H19N5O/c1-3-12(9-22)20-15-14-8-19-21(16(14)18-10-17-15)13-6-4-5-11(2)7-13/h4-8,10,12,22H,3,9H2,1-2H3,(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)=84.4243 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -3.96091	SlogP: 2.30672	Reactive groups: 0

Topological Properties
Globularity: 0.0321686	Sterimol/B1: 2.30562	Sterimol/B2: 2.43128	Sterimol/B3: 3.96599
Sterimol/B4: 6.04219	Sterimol/L: 16.4857

Surface and Volume Properties
Accessible surface: 545.768	Positive charged surface: 394.194	Negative charged surface: 147.333	Volume: 292.125
Hydrophobic surface: 423.49	Hydrophilic surface: 122.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.