MMsINC Database Search


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MMsINC code: MMs03413009

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O(CC)Cn1c(Cc2cccnc2)c(nc1C)C(C)C

InChI:

InChI=1/C16H23N3O/c1-5-20-11-19-13(4)18-16(12(2)3)15(19)9-14-7-6-8-17-10-14/h6-8,10,12H,5,9,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3573 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -1.46539	SlogP: 3.56109	Reactive groups: 0

Topological Properties
Globularity: 0.15283	Sterimol/B1: 2.74129	Sterimol/B2: 4.57515	Sterimol/B3: 6.05609
Sterimol/B4: 6.13523	Sterimol/L: 13.8109

Surface and Volume Properties
Accessible surface: 520.575	Positive charged surface: 386.811	Negative charged surface: 133.764	Volume: 293.875
Hydrophobic surface: 428.572	Hydrophilic surface: 92.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.