PUBCHEM-ZINC05836890

MMsINC code: MMs03408491

• Type: Neutral
• Formula: C₁₀H₁₁N₅O₄
• SMILES: OC(=O)C(NC1=NC=NC2=NC=NC12)CCC(O)=O
• InChI: InChI=1/C10H11N5O4/c16-6(17)2-1-5(10(18)19)15-9-7-8(12-3-11-7)13-4-14-9/h3-5,7H,1-2H2,(H,16,17)(H,18,19)(H,11,12,13,14,15)/t5-,7+/m0/s1

Potential Energy
Epot(MMFF94)=34.6989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.229 g/mol
• logS: -1.46973
• SlogP: -0.8566
• Reactive groups: 0

Topological Properties

• Globularity: 0.171695
• Sterimol/B1: 2.46644
• Sterimol/B2: 2.73688
• Sterimol/B3: 6.11118
• Sterimol/B4: 6.69693
• Sterimol/L: 13.1091

Surface and Volume Properties

• Accessible surface: 461.632
• Positive charged surface: 310.95
• Negative charged surface: 150.683
• Volume: 218.875
• Hydrophobic surface: 134.465
• Hydrophilic surface: 327.167

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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