NCID-ZINC04990799

MMsINC code: MMs02424790

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₄
• SMILES: O1C(CN)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C10H14N6O4/c11-1-3-5(17)6(18)9(20-3)16-2-13-4-7(16)14-10(12)15-8(4)19/h2-3,5-6,9,17-18H,1,11H2,(H3,12,14,15,19)/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=62.6808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.26 g/mol
• logS: -0.55956
• SlogP: -2.7539
• Reactive groups: 0

Topological Properties

• Globularity: 0.118113
• Sterimol/B1: 2.30312
• Sterimol/B2: 3.46083
• Sterimol/B3: 4.15687
• Sterimol/B4: 5.73228
• Sterimol/L: 13.552

Surface and Volume Properties

• Accessible surface: 474.389
• Positive charged surface: 359.905
• Negative charged surface: 114.484
• Volume: 233.75
• Hydrophobic surface: 154.012
• Hydrophilic surface: 320.377

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1