MMsINC Database Search


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MMsINC code: MMs03205312

Type: Neutral
Formula: C₈H₁₂N₆O₂

SMILES:

O(CCO)Cn1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C8H12N6O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)4-16-2-1-15/h3,15H,1-2,4H2,(H4,9,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1703 kcal/mol

Physical Properties
Molecular Weight: 224.224 g/mol	logS: -1.36631	SlogP: -0.7765	Reactive groups: 0

Topological Properties
Globularity: 0.0195165	Sterimol/B1: 2.41862	Sterimol/B2: 2.80318	Sterimol/B3: 2.902
Sterimol/B4: 6.18655	Sterimol/L: 13.6041

Surface and Volume Properties
Accessible surface: 443.264	Positive charged surface: 365.826	Negative charged surface: 77.4378	Volume: 196.625
Hydrophobic surface: 178.015	Hydrophilic surface: 265.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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.