MMsINC Database Search


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MMsINC code: MMs00578029

Type: Neutral
Formula: C₉H₁₂N₆O

SMILES:

O(C)c1ccc(cc1)CNn1nnnc1N

InChI:

InChI=1/C9H12N6O/c1-16-8-4-2-7(3-5-8)6-11-15-9(10)12-13-14-15/h2-5,11H,6H2,1H3,(H2,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1475 kcal/mol

Physical Properties
Molecular Weight: 220.236 g/mol	logS: -1.06766	SlogP: 0.274	Reactive groups: 0

Topological Properties
Globularity: 0.08452	Sterimol/B1: 2.79762	Sterimol/B2: 3.2764	Sterimol/B3: 3.65668
Sterimol/B4: 4.29054	Sterimol/L: 14.7494

Surface and Volume Properties
Accessible surface: 442.782	Positive charged surface: 270.917	Negative charged surface: 138.063	Volume: 201.125
Hydrophobic surface: 283.263	Hydrophilic surface: 159.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.