MMsINC Database Search


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MMsINC code: MMs00422706

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCNc1nc(nc2n(nnc12)Cc1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2374 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -2.78694	SlogP: 2.0636	Reactive groups: 0

Topological Properties
Globularity: 0.124453	Sterimol/B1: 2.54799	Sterimol/B2: 2.96891	Sterimol/B3: 5.11973
Sterimol/B4: 8.56878	Sterimol/L: 15.0436

Surface and Volume Properties
Accessible surface: 578.31	Positive charged surface: 391.886	Negative charged surface: 186.424	Volume: 305.375
Hydrophobic surface: 390.278	Hydrophilic surface: 188.032

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.