NCID-ZINC05823192

MMsINC code: MMs02502960

• Type: Neutral
• Formula: C₂₀H₂₅N₆O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(O)(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C20H25N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(34-17)11-33-35(30,31)24-15(19(28)32-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)(H2,24,30,31)/t14-,15+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=12.787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.428 g/mol
• logS: -2.4746
• SlogP: 0.65657
• Reactive groups: 1

Topological Properties

• Globularity: 0.0612725
• Sterimol/B1: 2.02619
• Sterimol/B2: 3.80778
• Sterimol/B3: 3.87561
• Sterimol/B4: 10.9211
• Sterimol/L: 18.6943

Surface and Volume Properties

• Accessible surface: 756.495
• Positive charged surface: 432.677
• Negative charged surface: 323.818
• Volume: 428.75
• Hydrophobic surface: 464.382
• Hydrophilic surface: 292.113

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0