PUBCHEM-ZINC03869195

MMsINC code: MMs03078316

• Type: Neutral
• Formula: C₉H₁₇N₅O₈
• SMILES: OC1(N(O)C2C(N=C(NC2=O)N)N(O)C1O)C(O)C(O)CO
• InChI: InChI=1/C9H17N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2-5,7,15-17,19-22H,1H2,(H3,10,11,12,18)/t2-,3+,4-,5+,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=129.2 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.262 g/mol
• logS: 1.56454
• SlogP: -5.7573
• Reactive groups: 0

Topological Properties

• Globularity: 0.098183
• Sterimol/B1: 3.21109
• Sterimol/B2: 3.73196
• Sterimol/B3: 4.13161
• Sterimol/B4: 5.48071
• Sterimol/L: 14.7525

Surface and Volume Properties

• Accessible surface: 475.433
• Positive charged surface: 342.932
• Negative charged surface: 132.501
• Volume: 250
• Hydrophobic surface: 86.9501
• Hydrophilic surface: 388.4829

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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