MMsINC Database Search


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MMsINC code: MMs02392114

Type: Neutral
Formula: C₇H₁₀N₈O

SMILES:

O=C1NC(=Nc2[nH]c(nc12)N=NN(C)C)N

InChI:

InChI=1/C7H10N8O/c1-15(2)14-13-7-9-3-4(11-7)10-6(8)12-5(3)16/h1-2H3,(H4,8,9,10,11,12,16)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8248 kcal/mol

Physical Properties
Molecular Weight: 222.212 g/mol	logS: -1.65061	SlogP: -0.3404	Reactive groups: 0

Topological Properties
Globularity: 0.00816318	Sterimol/B1: 2.36472	Sterimol/B2: 2.51317	Sterimol/B3: 2.51387
Sterimol/B4: 5.77683	Sterimol/L: 14.6879

Surface and Volume Properties
Accessible surface: 434.045	Positive charged surface: 325.381	Negative charged surface: 108.663	Volume: 190.875
Hydrophobic surface: 207.58	Hydrophilic surface: 226.465

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.