NCID-ZINC04806239

MMsINC code: MMs02409124

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₇PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=39.8932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.275 g/mol
• logS: -1.65559
• SlogP: -2.2338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795984
• Sterimol/B1: 2.68771
• Sterimol/B2: 4.54066
• Sterimol/B3: 5.18376
• Sterimol/B4: 5.53201
• Sterimol/L: 14.8402

Surface and Volume Properties

• Accessible surface: 536.906
• Positive charged surface: 315.38
• Negative charged surface: 221.526
• Volume: 272.875
• Hydrophobic surface: 140.42
• Hydrophilic surface: 396.486

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• 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: 1