MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02328150

Type: Neutral
Formula: C₉H₁₆N₆O

SMILES:

O=C(N)c1[nH]cnc1N=NN(C(C)(C)C)C

InChI:

InChI=1/C9H16N6O/c1-9(2,3)15(4)14-13-8-6(7(10)16)11-5-12-8/h5H,1-4H3,(H2,10,16)(H,11,12)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4094 kcal/mol

Physical Properties
Molecular Weight: 224.268 g/mol	logS: -1.52884	SlogP: 1.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0613005	Sterimol/B1: 2.37493	Sterimol/B2: 3.6599	Sterimol/B3: 4.87431
Sterimol/B4: 5.09827	Sterimol/L: 13.0513

Surface and Volume Properties
Accessible surface: 452.536	Positive charged surface: 336.154	Negative charged surface: 116.382	Volume: 218.875
Hydrophobic surface: 248.1	Hydrophilic surface: 204.436

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.