PUBCHEM-ZINC03870863

MMsINC code: MMs03079978

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(O)(O)=O
• InChI: InChI=1/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-41.5848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.224 g/mol
• logS: -0.44915
• SlogP: -0.725
• Reactive groups: 1

Topological Properties

• Globularity: 0.100481
• Sterimol/B1: 2.17762
• Sterimol/B2: 2.65639
• Sterimol/B3: 4.24259
• Sterimol/B4: 10.1969
• Sterimol/L: 13.2369

Surface and Volume Properties

• Accessible surface: 541.604
• Positive charged surface: 282.341
• Negative charged surface: 259.263
• Volume: 263.625
• Hydrophobic surface: 185.431
• Hydrophilic surface: 356.173

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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