NCID-ZINC06005716

MMsINC code: MMs02515915

• Type: Neutral
• Formula: C₂₁H₃₂N₅O₁₂P
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)C(N=[N+]=[N-])C1O)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)C)=O
• InChI: InChI=1/C21H32N5O12P/c1-20(2,3)17(29)33-10-36-39(32,37-11-34-18(30)21(4,5)6)35-9-12-15(28)14(24-25-22)16(38-12)26-8-7-13(27)23-19(26)31/h7-8,12,14-16,28H,9-11H2,1-6H3,(H,23,27,31)/t12-,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=55.6414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.484 g/mol
• logS: -2.17093
• SlogP: 0.9979
• Reactive groups: 1

Topological Properties

• Globularity: 0.0971443
• Sterimol/B1: 3.68646
• Sterimol/B2: 3.94701
• Sterimol/B3: 5.33082
• Sterimol/B4: 11.6121
• Sterimol/L: 17.1368

Surface and Volume Properties

• Accessible surface: 872.303
• Positive charged surface: 534.214
• Negative charged surface: 338.089
• Volume: 488.25
• Hydrophobic surface: 440.392
• Hydrophilic surface: 431.911

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 12
• 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