MMsINC Database Search


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MMsINC code: MMs01824927

Type: Neutral
Formula: C₈H₁₂N₈O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN(N)C)C

InChI:

InChI=1/C8H12N8O2/c1-14-5-4(6(17)15(2)8(14)18)10-7(11-5)12-13-16(3)9/h9H2,1-3H3,(H,10,11)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.05054 kcal/mol

Physical Properties
Molecular Weight: 252.238 g/mol	logS: -1.14222	SlogP: -0.1443	Reactive groups: 0

Topological Properties
Globularity: 0.0127511	Sterimol/B1: 1.969	Sterimol/B2: 2.47662	Sterimol/B3: 2.52032
Sterimol/B4: 7.11537	Sterimol/L: 14.3818

Surface and Volume Properties
Accessible surface: 460.951	Positive charged surface: 357.344	Negative charged surface: 103.607	Volume: 213.125
Hydrophobic surface: 249.257	Hydrophilic surface: 211.694

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.