PUBCHEM-ZINC05115240

MMsINC code: MMs03203315

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₅+
• SMILES: O1C(CO)C(O)C(O)C1[n+]1c2NC(=NC(=O)c2n(c1)CC)N
• InChI: InChI=1/C12H17N5O5/c1-2-16-4-17(9-6(16)10(21)15-12(13)14-9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2-,13,14,15,21)/p+1/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=42.3132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.306 g/mol
• logS: -0.86249
• SlogP: -2.3507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745678
• Sterimol/B1: 2.39089
• Sterimol/B2: 2.52321
• Sterimol/B3: 3.6992
• Sterimol/B4: 9.0272
• Sterimol/L: 13.0787

Surface and Volume Properties

• Accessible surface: 519.838
• Positive charged surface: 398.325
• Negative charged surface: 121.513
• Volume: 267.125
• Hydrophobic surface: 182.833
• Hydrophilic surface: 337.005

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1