PUBCHEM-ZINC06363146

MMsINC code: MMs03687390

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-40.322 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: 0.0496937
• Sterimol/B1: 2.12464
• Sterimol/B2: 2.78539
• Sterimol/B3: 3.63613
• Sterimol/B4: 9.13602
• Sterimol/L: 14.6102

Surface and Volume Properties

• Accessible surface: 580.088
• Positive charged surface: 342.662
• Negative charged surface: 237.426
• Volume: 281.5
• Hydrophobic surface: 234.012
• Hydrophilic surface: 346.076

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