NCID-ZINC05340657

MMsINC code: MMs02453167

• Type: Neutral
• Formula: C₁₂H₁₅N₇O₄
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C=2C1=N/C(/NC=2N)=N\N)C#N
• InChI: InChI=1/C12H15N7O4/c13-1-4-2-19(11-8(22)7(21)5(3-20)23-11)10-6(4)9(14)16-12(17-10)18-15/h2,5,7-8,11,20-22H,3,15H2,(H3,14,16,17,18)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=120.866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.297 g/mol
• logS: -1.01119
• SlogP: -3.44982
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568733
• Sterimol/B1: 2.81315
• Sterimol/B2: 3.74683
• Sterimol/B3: 4.03987
• Sterimol/B4: 8.64021
• Sterimol/L: 12.6208

Surface and Volume Properties

• Accessible surface: 522.061
• Positive charged surface: 361.446
• Negative charged surface: 160.615
• Volume: 269.125
• Hydrophobic surface: 132.42
• Hydrophilic surface: 389.641

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