NCID-ZINC04627980

MMsINC code: MMs02392256

• Type: Neutral
• Formula: C₁₈H₁₇N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CC(O)=O)C(O)=O)N
• InChI: InChI=1/C18H17N7O6/c19-18-24-14-13(16(29)25-18)22-10(7-21-14)6-20-9-3-1-8(2-4-9)15(28)23-11(17(30)31)5-12(26)27/h1-4,7,11,20H,5-6H2,(H,23,28)(H,26,27)(H,30,31)(H3,19,21,24,25,29)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=72.6074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.377 g/mol
• logS: -1.82357
• SlogP: -0.2976
• Reactive groups: 0

Topological Properties

• Globularity: 0.0348991
• Sterimol/B1: 2.34439
• Sterimol/B2: 2.66031
• Sterimol/B3: 5.2831
• Sterimol/B4: 6.95279
• Sterimol/L: 21.6459

Surface and Volume Properties

• Accessible surface: 684.9
• Positive charged surface: 420.763
• Negative charged surface: 264.136
• Volume: 356.625
• Hydrophobic surface: 243.8
• Hydrophilic surface: 441.1

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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