NCID-ZINC05479706

MMsINC code: MMs02465327

• Type: Neutral
• Formula: C₉H₁₃N₆O₈P
• SMILES: P(OC1C(O)C(OC1n1nnc2c1NC(=NC2=O)N)CO)(O)(O)=O
• InChI: InChI=1/C9H13N6O8P/c10-9-11-6-3(7(18)12-9)13-14-15(6)8-5(23-24(19,20)21)4(17)2(1-16)22-8/h2,4-5,8,16-17H,1H2,(H2,19,20,21)(H3,10,11,12,18)/t2-,4+,5+,8-/m1/s1

Potential Energy
Epot(MMFF94)=11.8829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.211 g/mol
• logS: 0.19468
• SlogP: -4.0877
• Reactive groups: 0

Topological Properties

• Globularity: 0.170358
• Sterimol/B1: 3.15458
• Sterimol/B2: 4.01533
• Sterimol/B3: 4.13688
• Sterimol/B4: 7.52753
• Sterimol/L: 13.3962

Surface and Volume Properties

• Accessible surface: 523.678
• Positive charged surface: 313.066
• Negative charged surface: 210.612
• Volume: 262.5
• Hydrophobic surface: 104.729
• Hydrophilic surface: 418.949

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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