PUBCHEM-ZINC05605714

MMsINC code: MMs03322695

• Type: Neutral
• Formula: C₁₃H₁₇N₉O
• SMILES: O=C1N=C(NC(=N1)NCCc1[nH]cnc1)NCCc1[nH]cnc1
• InChI: InChI=1/C13H17N9O/c23-13-21-11(16-3-1-9-5-14-7-18-9)20-12(22-13)17-4-2-10-6-15-8-19-10/h5-8H,1-4H2,(H,14,18)(H,15,19)(H3,16,17,20,21,22,23)

Potential Energy
Epot(MMFF94)=-31.325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.341 g/mol
• logS: -1.78753
• SlogP: -0.46766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301168
• Sterimol/B1: 2.50458
• Sterimol/B2: 3.36413
• Sterimol/B3: 4.61616
• Sterimol/B4: 4.9471
• Sterimol/L: 20.4667

Surface and Volume Properties

• Accessible surface: 589.202
• Positive charged surface: 480.629
• Negative charged surface: 108.573
• Volume: 286.25
• Hydrophobic surface: 331.771
• Hydrophilic surface: 257.431

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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