ACROSORGANICS-ZINC03861745

MMsINC code: MMs00016090

• Type: Neutral
• Formula: C₉H₁₆N₃O₁₄P₃
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
• InChI: InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=-137.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.156 g/mol
• logS: 0.56485
• SlogP: -5.1277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886685
• Sterimol/B1: 3.01486
• Sterimol/B2: 3.54315
• Sterimol/B3: 5.60776
• Sterimol/B4: 7.89994
• Sterimol/L: 17.776

Surface and Volume Properties

• Accessible surface: 672.586
• Positive charged surface: 364.992
• Negative charged surface: 307.594
• Volume: 327.625
• Hydrophobic surface: 142.883
• Hydrophilic surface: 529.703

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• 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