MMsINC Database Search


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MMsINC code: MMs00422669

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCNc1nc(nc2n(nnc12)Cc1ccccc1)CCC

InChI:

InChI=1/C16H20N6O/c1-2-6-13-18-15(17-9-10-23)14-16(19-13)22(21-20-14)11-12-7-4-3-5-8-12/h3-5,7-8,23H,2,6,9-11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2758 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.10039	SlogP: 1.89267	Reactive groups: 0

Topological Properties
Globularity: 0.116012	Sterimol/B1: 1.969	Sterimol/B2: 3.74636	Sterimol/B3: 4.17375
Sterimol/B4: 9.57541	Sterimol/L: 15.0858

Surface and Volume Properties
Accessible surface: 587.245	Positive charged surface: 406.767	Negative charged surface: 180.478	Volume: 306.125
Hydrophobic surface: 411.582	Hydrophilic surface: 175.663

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.