NCID-ZINC04878118

MMsINC code: MMs02411515

• Type: Neutral
• Formula: C₁₂H₁₂N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C#N
• InChI: InChI=1/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=90.2341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.251 g/mol
• logS: -0.65174
• SlogP: -1.53002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668918
• Sterimol/B1: 3.02508
• Sterimol/B2: 3.59863
• Sterimol/B3: 4.8579
• Sterimol/B4: 6.21615
• Sterimol/L: 12.8267

Surface and Volume Properties

• Accessible surface: 476.524
• Positive charged surface: 308.357
• Negative charged surface: 168.167
• Volume: 242.75
• Hydrophobic surface: 131.184
• Hydrophilic surface: 345.34

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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