PUBCHEM-ZINC04096660

MMsINC code: MMs03090012

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=120.436 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: 0.0851958
• Sterimol/B1: 3.5579
• Sterimol/B2: 3.65532
• Sterimol/B3: 4.05873
• Sterimol/B4: 5.34204
• Sterimol/L: 14.7302

Surface and Volume Properties

• Accessible surface: 475.706
• Positive charged surface: 336.48
• Negative charged surface: 139.226
• Volume: 243
• Hydrophobic surface: 67.4701
• Hydrophilic surface: 408.2359

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