PUBCHEM-ZINC03872898

MMsINC code: MMs03081574

• Type: Neutral
• Formula: C₁₁H₁₆N₅O₇P
• SMILES: P(OCC1NC(C(O)C1O)c1c2NC(=NC(=O)c2[nH]c1)N)(O)(O)=O
• InChI: InChI=1/C11H16N5O7P/c12-11-15-5-3(1-13-7(5)10(19)16-11)6-9(18)8(17)4(14-6)2-23-24(20,21)22/h1,4,6,8-9,13-14,17-18H,2H2,(H2,20,21,22)(H3,12,15,16,19)/t4-,6+,8+,9-/m0/s1

Potential Energy
Epot(MMFF94)=-24.2463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.251 g/mol
• logS: 0.1959
• SlogP: -3.2356
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933619
• Sterimol/B1: 2.75459
• Sterimol/B2: 3.08665
• Sterimol/B3: 4.18361
• Sterimol/B4: 6.15728
• Sterimol/L: 16.2836

Surface and Volume Properties

• Accessible surface: 562.398
• Positive charged surface: 365.497
• Negative charged surface: 196.901
• Volume: 278.25
• Hydrophobic surface: 114.416
• Hydrophilic surface: 447.982

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0