NCID-ZINC06040697

MMsINC code: MMs02519028

• Type: Neutral
• Formula: C₁₁H₁₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc([N+](=O)[O-])cc(N)c2nc1
• InChI: InChI=1/C11H13N5O6/c12-4-1-6(16(20)21)14-10-7(4)13-3-15(10)11-9(19)8(18)5(2-17)22-11/h1,3,5,8-9,11,17-19H,2H2,(H2,12,14)/t5-,8+,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=125.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.254 g/mol
• logS: -2.06447
• SlogP: -1.3713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852383
• Sterimol/B1: 3.51718
• Sterimol/B2: 4.25405
• Sterimol/B3: 4.54438
• Sterimol/B4: 5.19975
• Sterimol/L: 13.9838

Surface and Volume Properties

• Accessible surface: 500.35
• Positive charged surface: 330.447
• Negative charged surface: 169.903
• Volume: 246.75
• Hydrophobic surface: 183.348
• Hydrophilic surface: 317.002

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1