PUBCHEM-ZINC03870862

MMsINC code: MMs03079976

• 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)=-52.2212 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: 0.103129
• Sterimol/B1: 2.21044
• Sterimol/B2: 4.00104
• Sterimol/B3: 4.36275
• Sterimol/B4: 8.77364
• Sterimol/L: 14.6801

Surface and Volume Properties

• Accessible surface: 554.731
• Positive charged surface: 295.281
• Negative charged surface: 259.45
• Volume: 266.25
• Hydrophobic surface: 203.297
• Hydrophilic surface: 351.434

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