PUBCHEM-ZINC03870171

MMsINC code: MMs03079321

• Type: Neutral
• Formula: C₁₀H₁₆N₅O₇P
• SMILES: P1(OC(C(O)C2=NC3C(N=C(NC3=O)N)NC2)C(O)CO1)(O)=O
• InChI: InChI=1/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h4-8,12,16-17H,1-2H2,(H,19,20)(H3,11,14,15,18)/t4-,5+,6+,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=20.6221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.24 g/mol
• logS: -0.23785
• SlogP: -4.6628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872748
• Sterimol/B1: 2.60945
• Sterimol/B2: 4.50241
• Sterimol/B3: 4.84531
• Sterimol/B4: 5.40132
• Sterimol/L: 14.7109

Surface and Volume Properties

• Accessible surface: 508.656
• Positive charged surface: 360.283
• Negative charged surface: 148.373
• Volume: 266.625
• Hydrophobic surface: 148.102
• Hydrophilic surface: 360.554

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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