NCID-ZINC05048322

MMsINC code: MMs02432619

• Type: Neutral
• Formula: C₁₄H₂₇N₄O₁₁P₂+
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OP(OCC[N+](C)(C)C)(O)=O)(O)=O
• InChI: InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11+,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=20.6249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.335 g/mol
• logS: 0.23974
• SlogP: -3.444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697683
• Sterimol/B1: 3.4123
• Sterimol/B2: 5.16893
• Sterimol/B3: 6.14307
• Sterimol/B4: 6.17786
• Sterimol/L: 17.7914

Surface and Volume Properties

• Accessible surface: 739.584
• Positive charged surface: 533.068
• Negative charged surface: 206.516
• Volume: 386.5
• Hydrophobic surface: 328.174
• Hydrophilic surface: 411.41

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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