PUBCHEM-ZINC04096661

MMsINC code: MMs03090014

• Type: Neutral
• Formula: C₉H₁₅N₅O₈
• SMILES: OC1(N(O)C2=C(N=C(NC2=O)N)N(O)C1O)C(O)C(O)CO
• InChI: InChI=1/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)/t2-,4-,7+,9+/m1/s1

Potential Energy
Epot(MMFF94)=112.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.246 g/mol
• logS: 0.75239
• SlogP: -5.2829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876243
• Sterimol/B1: 3.47719
• Sterimol/B2: 3.77062
• Sterimol/B3: 4.41278
• Sterimol/B4: 4.88288
• Sterimol/L: 15.2637

Surface and Volume Properties

• Accessible surface: 477.168
• Positive charged surface: 336.387
• Negative charged surface: 140.781
• Volume: 243.5
• Hydrophobic surface: 67.2095
• Hydrophilic surface: 409.9585

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0