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MMsINC code: MMs03189544

Type: Neutral
Formula: C₁₁H₁₆N₆O₂

SMILES:

OC1CC(n2c3nc(nc(N)c3nc2)N)CC1CO

InChI:

InChI=1/C11H16N6O2/c12-9-8-10(16-11(13)15-9)17(4-14-8)6-1-5(3-18)7(19)2-6/h4-7,18-19H,1-3H2,(H4,12,13,15,16)/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7153 kcal/mol

Physical Properties
Molecular Weight: 264.289 g/mol	logS: -1.94434	SlogP: -0.6095	Reactive groups: 0

Topological Properties
Globularity: 0.0855977	Sterimol/B1: 2.4327	Sterimol/B2: 3.20484	Sterimol/B3: 3.88413
Sterimol/B4: 6.40586	Sterimol/L: 14.5736

Surface and Volume Properties
Accessible surface: 480.357	Positive charged surface: 377.43	Negative charged surface: 102.926	Volume: 238
Hydrophobic surface: 180.001	Hydrophilic surface: 300.356

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.