PUBCHEM-ZINC05163032

MMsINC code: MMs03218576

• Type: Neutral
• Formula: C₁₀H₁₂N₆O₄
• SMILES: O1C(C(=O)N)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1

Potential Energy
Epot(MMFF94)=75.4717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.244 g/mol
• logS: -1.44378
• SlogP: -2.3915
• Reactive groups: 0

Topological Properties

• Globularity: 0.052236
• Sterimol/B1: 2.44117
• Sterimol/B2: 2.59881
• Sterimol/B3: 3.56259
• Sterimol/B4: 5.91008
• Sterimol/L: 14.3863

Surface and Volume Properties

• Accessible surface: 460.59
• Positive charged surface: 337.485
• Negative charged surface: 123.105
• Volume: 228.25
• Hydrophobic surface: 119.621
• Hydrophilic surface: 340.969

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