ACROSORGANICS-ZINC01550030

MMsINC code: MMs00009121

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=57.738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.66566
• SlogP: -2.7203
• Reactive groups: 0

Topological Properties

• Globularity: 0.058543
• Sterimol/B1: 2.29049
• Sterimol/B2: 2.94542
• Sterimol/B3: 3.25999
• Sterimol/B4: 6.42378
• Sterimol/L: 13.4387

Surface and Volume Properties

• Accessible surface: 472.247
• Positive charged surface: 343.305
• Negative charged surface: 128.942
• Volume: 229.25
• Hydrophobic surface: 146.488
• Hydrophilic surface: 325.759

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