ACROSORGANICS-ZINC03861759

MMsINC code: MMs00016096

• Type: Neutral
• Formula: C₉H₁₄N₃O₇P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-46.5994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.199 g/mol
• logS: -0.2643
• SlogP: -2.1921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956249
• Sterimol/B1: 2.91149
• Sterimol/B2: 3.92014
• Sterimol/B3: 4.18401
• Sterimol/B4: 5.87065
• Sterimol/L: 14.859

Surface and Volume Properties

• Accessible surface: 498.312
• Positive charged surface: 305.92
• Negative charged surface: 192.392
• Volume: 239.5
• Hydrophobic surface: 168.677
• Hydrophilic surface: 329.635

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1