NCID-ZINC04990802

MMsINC code: MMs02424796

• 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)=75.0481 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: 0.0681647
• Sterimol/B1: 2.79656
• Sterimol/B2: 3.13178
• Sterimol/B3: 3.49873
• Sterimol/B4: 6.03109
• Sterimol/L: 13.6542

Surface and Volume Properties

• Accessible surface: 464.882
• Positive charged surface: 348.079
• Negative charged surface: 116.803
• Volume: 233.25
• Hydrophobic surface: 131.644
• Hydrophilic surface: 333.238

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