PUBCHEM-ZINC05647651

MMsINC code: MMs03334460

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc1)NC(=O)CNC2=O
• InChI: InChI=1/C11H14N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-9-6(15)10(20)12-1-5(17)14-9/h3-4,7-8,11,16,18-19H,1-2H2,(H,12,20)(H,14,17)/t4-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=90.8926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.255 g/mol
• logS: -0.40894
• SlogP: -2.728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813285
• Sterimol/B1: 2.35959
• Sterimol/B2: 3.43077
• Sterimol/B3: 3.67222
• Sterimol/B4: 6.49732
• Sterimol/L: 13.9194

Surface and Volume Properties

• Accessible surface: 457.028
• Positive charged surface: 315.845
• Negative charged surface: 141.183
• Volume: 241.75
• Hydrophobic surface: 140.114
• Hydrophilic surface: 316.914

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