NCID-ZINC04776038

MMsINC code: MMs02404568

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₅
• SMILES: O1C(C(OCC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=77.0206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.282 g/mol
• logS: -1.9006
• SlogP: -1.3137
• Reactive groups: 0

Topological Properties

• Globularity: 0.043012
• Sterimol/B1: 3.0989
• Sterimol/B2: 3.45831
• Sterimol/B3: 3.88561
• Sterimol/B4: 4.53901
• Sterimol/L: 17.2568

Surface and Volume Properties

• Accessible surface: 524.144
• Positive charged surface: 395.21
• Negative charged surface: 128.934
• Volume: 262.375
• Hydrophobic surface: 223.991
• Hydrophilic surface: 300.153

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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