CHEMDIV-ZINC04095465

MMsINC code: MMs00925756

• Type: Neutral
• Formula: C₁₀H₁₁N₅O₅
• SMILES: O=C1NC(=Nc2[nH]cnc12)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C10H11N5O5/c16-5(17)2-1-4(9(19)20)13-10-14-7-6(8(18)15-10)11-3-12-7/h3-4H,1-2H2,(H,16,17)(H,19,20)(H3,11,12,13,14,15,18)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=11.0127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.228 g/mol
• logS: -1.17644
• SlogP: -0.9518
• Reactive groups: 0

Topological Properties

• Globularity: 0.128533
• Sterimol/B1: 2.16538
• Sterimol/B2: 4.28502
• Sterimol/B3: 4.78954
• Sterimol/B4: 5.43863
• Sterimol/L: 14.3403

Surface and Volume Properties

• Accessible surface: 478.629
• Positive charged surface: 303.532
• Negative charged surface: 175.098
• Volume: 227
• Hydrophobic surface: 151.425
• Hydrophilic surface: 327.204

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1