PUBCHEM-ZINC06031843

MMsINC code: MMs03504472

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₅
• SMILES: O1C(C)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1
• InChI: InChI=1/C10H12N4O5/c1-3-5(15)6(16)9(19-3)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H3,(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=53.7083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.229 g/mol
• logS: -0.99465
• SlogP: -1.107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632106
• Sterimol/B1: 2.61155
• Sterimol/B2: 3.00861
• Sterimol/B3: 3.51291
• Sterimol/B4: 5.22183
• Sterimol/L: 13.3277

Surface and Volume Properties

• Accessible surface: 444.836
• Positive charged surface: 288.199
• Negative charged surface: 156.638
• Volume: 217.125
• Hydrophobic surface: 164.108
• Hydrophilic surface: 280.728

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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