PUBCHEM-ZINC01865658

MMsINC code: MMs02828624

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C
• InChI: InChI=1/C12H16N4O4/c1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-19H,3H2,1H3,(H2,13,14,15)/t6-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=96.3215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.284 g/mol
• logS: -1.46591
• SlogP: -0.97108
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667228
• Sterimol/B1: 2.25875
• Sterimol/B2: 3.11567
• Sterimol/B3: 3.50082
• Sterimol/B4: 7.69229
• Sterimol/L: 12.9469

Surface and Volume Properties

• Accessible surface: 474.837
• Positive charged surface: 342.604
• Negative charged surface: 127.107
• Volume: 244.875
• Hydrophobic surface: 201.508
• Hydrophilic surface: 273.329

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