NCID-ZINC04353760

MMsINC code: MMs02383944

• Type: Neutral
• Formula: C₁₀H₁₁N₄O₈P-2
• SMILES: P(OCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=10.3818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.192 g/mol
• logS: -0.54535
• SlogP: -4.2239
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739201
• Sterimol/B1: 3.47545
• Sterimol/B2: 3.52092
• Sterimol/B3: 3.68747
• Sterimol/B4: 5.2085
• Sterimol/L: 15.4719

Surface and Volume Properties

• Accessible surface: 487.809
• Positive charged surface: 267.789
• Negative charged surface: 220.02
• Volume: 251.625
• Hydrophobic surface: 161.085
• Hydrophilic surface: 326.724

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0