PUBCHEM-ZINC03873784

MMsINC code: MMs03082046

• Type: Neutral
• Formula: C₁₁H₁₆N₅O₆P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)C
• InChI: InChI=1/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=72.1837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.252 g/mol
• logS: -0.84088
• SlogP: -2.1152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858125
• Sterimol/B1: 2.22396
• Sterimol/B2: 3.24809
• Sterimol/B3: 4.20692
• Sterimol/B4: 6.70427
• Sterimol/L: 15.7687

Surface and Volume Properties

• Accessible surface: 549.474
• Positive charged surface: 390.635
• Negative charged surface: 158.839
• Volume: 275.875
• Hydrophobic surface: 199.636
• Hydrophilic surface: 349.838

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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