NCID-ZINC01588285

MMsINC code: MMs02243881

• Type: Neutral
• Formula: C₁₀H₁₆N₅O₇P
• SMILES: P1(OC2C(OC(N3C=N\C(=C(\NOC)/N)\C3=N)C2O)CO1)(O)=O
• InChI: InChI=1/C10H16N5O7P/c1-19-14-8(11)5-9(12)15(3-13-5)10-6(16)7-4(21-10)2-20-23(17,18)22-7/h3-4,6-7,10,12,14,16H,2,11H2,1H3,(H,17,18)/b8-5-,12-9-/t4-,6-,7+,10+/m1/s1

Potential Energy
Epot(MMFF94)=80.6685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.24 g/mol
• logS: -0.65798
• SlogP: -2.88223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457325
• Sterimol/B1: 3.16337
• Sterimol/B2: 3.24801
• Sterimol/B3: 3.60904
• Sterimol/B4: 5.4136
• Sterimol/L: 16.5687

Surface and Volume Properties

• Accessible surface: 525.249
• Positive charged surface: 383.495
• Negative charged surface: 141.754
• Volume: 270.25
• Hydrophobic surface: 227.21
• Hydrophilic surface: 298.039

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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