PUBCHEM-ZINC06363145

MMsINC code: MMs03687388

• Type: Neutral
• Formula: C₁₂H₁₆N₃O₇P
• SMILES: P(OCC1OC(N2C=C(C#CC)C(=NC2=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-39.4512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.248 g/mol
• logS: -1.52294
• SlogP: -1.79859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0664055
• Sterimol/B1: 2.12877
• Sterimol/B2: 3.42179
• Sterimol/B3: 3.77284
• Sterimol/B4: 9.21091
• Sterimol/L: 14.7033

Surface and Volume Properties

• Accessible surface: 579.129
• Positive charged surface: 348.405
• Negative charged surface: 230.724
• Volume: 282.375
• Hydrophobic surface: 238.41
• Hydrophilic surface: 340.719

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