NCID-ZINC05519798

MMsINC code: MMs02470211

• Type: Neutral
• Formula: C₁₁H₁₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(c2nc1)C#N)N
• InChI: InChI=1/C11H12N6O4/c12-1-4-6-9(16-11(13)15-4)17(3-14-6)10-8(20)7(19)5(2-18)21-10/h3,5,7-8,10,18-20H,2H2,(H2,13,15,16)/t5-,7+,8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=61.2007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.255 g/mol
• logS: -1.75701
• SlogP: -2.01282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0797981
• Sterimol/B1: 3.27309
• Sterimol/B2: 3.38736
• Sterimol/B3: 3.69115
• Sterimol/B4: 6.1708
• Sterimol/L: 14.0088

Surface and Volume Properties

• Accessible surface: 495.037
• Positive charged surface: 349.4
• Negative charged surface: 145.637
• Volume: 242.625
• Hydrophobic surface: 138.334
• Hydrophilic surface: 356.703

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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