CHEMDIV-ZINC03901898

MMsINC code: MMs00918405

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=2N=C(NC(=O)C=2NC1=O)N
• InChI: InChI=1/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4+,5+,8-/m1/s1

Potential Energy
Epot(MMFF94)=60.8872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.243 g/mol
• logS: -0.65535
• SlogP: -3.9358
• Reactive groups: 0

Topological Properties

• Globularity: 0.121707
• Sterimol/B1: 3.1679
• Sterimol/B2: 4.05823
• Sterimol/B3: 4.9049
• Sterimol/B4: 4.99223
• Sterimol/L: 13.2662

Surface and Volume Properties

• Accessible surface: 472.305
• Positive charged surface: 349.726
• Negative charged surface: 122.579
• Volume: 233.625
• Hydrophobic surface: 111.158
• Hydrophilic surface: 361.147

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0