PUBCHEM-ZINC06119281

MMsINC code: MMs03548249

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₄
• SMILES: O1C(CO)C(O)C(N)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C10H14N6O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1,11H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=57.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.26 g/mol
• logS: -0.55956
• SlogP: -2.7539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0590824
• Sterimol/B1: 2.28497
• Sterimol/B2: 2.92415
• Sterimol/B3: 3.28444
• Sterimol/B4: 6.41187
• Sterimol/L: 13.4328

Surface and Volume Properties

• Accessible surface: 473.241
• Positive charged surface: 350.556
• Negative charged surface: 122.685
• Volume: 233.5
• Hydrophobic surface: 144.94
• Hydrophilic surface: 328.301

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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