LOPAC-ZINC03985980

MMsINC code: MMs02126115

• Type: Neutral
• Formula: C₁₁H₁₇N₅O₉P₂
• SMILES: P(OC1CC(OC1COP(O)(O)=O)n1c2ncnc(NC)c2nc1)(O)(O)=O
• InChI: InChI=1/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-87.0721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.231 g/mol
• logS: -1.01773
• SlogP: -2.3022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686161
• Sterimol/B1: 2.59594
• Sterimol/B2: 4.98147
• Sterimol/B3: 5.5505
• Sterimol/B4: 6.77103
• Sterimol/L: 17.1851

Surface and Volume Properties

• Accessible surface: 648.343
• Positive charged surface: 436.375
• Negative charged surface: 211.968
• Volume: 322.5
• Hydrophobic surface: 237.769
• Hydrophilic surface: 410.574

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• 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: 1
• Oprea's lead like rule: 1