PUBCHEM-ZINC03814316

MMsINC code: MMs03077002

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₃
• SMILES: O1C(CN)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=72.2596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.261 g/mol
• logS: -0.85658
• SlogP: -1.9181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610107
• Sterimol/B1: 2.1065
• Sterimol/B2: 2.92056
• Sterimol/B3: 3.94902
• Sterimol/B4: 5.65736
• Sterimol/L: 13.6877

Surface and Volume Properties

• Accessible surface: 461.329
• Positive charged surface: 369.275
• Negative charged surface: 92.0542
• Volume: 229.875
• Hydrophobic surface: 159.614
• Hydrophilic surface: 301.715

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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