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NCID-ZINC05432423

 MMsINC code: MMs02461357
Type: Neutral
Formula: C11H17N5O5
SMILES:   O1C(CO)C(NC(=O)NC)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H17N5O5/c1-13-10(19)15-7-5(4-17)21-9(8(7)18)16-3-2-6(12)14-11(16)20/h2-3,5,7-9,17-18H,4H2,1H3,(H2,12,14,20)(H2,13,15,19)/t5-,7+,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.287 g/mol  logS: -0.28874  SlogP: -2.3314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141327  Sterimol/B1: 2.23446  Sterimol/B2: 3.22058  Sterimol/B3: 4.8626
  Sterimol/B4: 6.59204  Sterimol/L: 14.9953 
 
 Surface and Volume Properties
  Accessible surface: 500.952  Positive charged surface: 368.962  Negative charged surface: 131.989  Volume: 254.375
  Hydrophobic surface: 232.118  Hydrophilic surface: 268.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules: no related molecules available.