MMsINC Database Search


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MMsINC code: MMs02082157

Type: Neutral
Formula: C₁₆H₂₀N₆O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C16H20N6O2/c1-4-22-16-14(20-21-22)15(18-10-19-16)17-8-7-11-5-6-12(23-2)13(9-11)24-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5574 kcal/mol

Physical Properties
Molecular Weight: 328.376 g/mol	logS: -3.08309	SlogP: 2.17937	Reactive groups: 0

Topological Properties
Globularity: 0.0511869	Sterimol/B1: 4.10418	Sterimol/B2: 4.20792	Sterimol/B3: 4.7458
Sterimol/B4: 4.75552	Sterimol/L: 19.7028

Surface and Volume Properties
Accessible surface: 617.22	Positive charged surface: 471.983	Negative charged surface: 145.236	Volume: 313.875
Hydrophobic surface: 441.38	Hydrophilic surface: 175.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.