NCID-ZINC01728070

MMsINC code: MMs02351520

• Type: Neutral
• Formula: C₁₀H₁₂N₆O₄
• SMILES: OC(C(NC(=O)Nc1ncnc2[nH]cnc12)C(O)=O)C
• InChI: InChI=1/C10H12N6O4/c1-4(17)5(9(18)19)15-10(20)16-8-6-7(12-2-11-6)13-3-14-8/h2-5,17H,1H3,(H,18,19)(H3,11,12,13,14,15,16,20)/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=40.6402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.244 g/mol
• logS: -1.94702
• SlogP: -0.6916
• Reactive groups: 0

Topological Properties

• Globularity: 0.043437
• Sterimol/B1: 2.59955
• Sterimol/B2: 3.4395
• Sterimol/B3: 3.61658
• Sterimol/B4: 5.33349
• Sterimol/L: 14.6315

Surface and Volume Properties

• Accessible surface: 479.398
• Positive charged surface: 354.214
• Negative charged surface: 125.184
• Volume: 230.125
• Hydrophobic surface: 173.996
• Hydrophilic surface: 305.402

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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