MMsINC Database Search


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MMsINC code: MMs02816270

Type: Neutral
Formula: C₁₁H₁₆N₆O

SMILES:

OCC1CC(n2c3nc(nc(N)c3nc2)N)CC1

InChI:

InChI=1/C11H16N6O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h5-7,18H,1-4H2,(H4,12,13,15,16)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2885 kcal/mol

Physical Properties
Molecular Weight: 248.29 g/mol	logS: -2.34865	SlogP: 0.4197	Reactive groups: 0

Topological Properties
Globularity: 0.080438	Sterimol/B1: 2.47139	Sterimol/B2: 3.67232	Sterimol/B3: 3.69756
Sterimol/B4: 6.47819	Sterimol/L: 14.5916

Surface and Volume Properties
Accessible surface: 469.577	Positive charged surface: 373.562	Negative charged surface: 96.0146	Volume: 231.875
Hydrophobic surface: 215.317	Hydrophilic surface: 254.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.