PUBCHEM-ZINC02047612

MMsINC code: MMs02865482

• Type: Neutral
• Formula: C₁₀H₁₆N₃O₇P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N)(O)(O)=O
• InChI: InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=-61.6703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.226 g/mol
• logS: 0.02561
• SlogP: -2.0766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645192
• Sterimol/B1: 2.04383
• Sterimol/B2: 2.82232
• Sterimol/B3: 3.57713
• Sterimol/B4: 8.5848
• Sterimol/L: 14.5248

Surface and Volume Properties

• Accessible surface: 524.292
• Positive charged surface: 317.697
• Negative charged surface: 206.595
• Volume: 255.125
• Hydrophobic surface: 200.006
• Hydrophilic surface: 324.286

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1