NCID-ZINC04522674

MMsINC code: MMs02389330

• Type: Neutral
• Formula: C₁₂H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N(C)C
• InChI: InChI=1/C12H18N6O4/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,15,16)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=70.4887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.314 g/mol
• logS: -1.49183
• SlogP: -1.8185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656996
• Sterimol/B1: 3.52323
• Sterimol/B2: 3.70186
• Sterimol/B3: 3.77364
• Sterimol/B4: 6.57863
• Sterimol/L: 14.9011

Surface and Volume Properties

• Accessible surface: 532.761
• Positive charged surface: 452.827
• Negative charged surface: 79.9341
• Volume: 270.75
• Hydrophobic surface: 277.899
• Hydrophilic surface: 254.862

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