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NCID-ZINC05811019

 MMsINC code: MMs02500519
Type: Neutral
Formula: C13H21N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N=NNC(C)(C)C)C(=O)NC1=O
InChI:   InChI=1/C13H21N5O6/c1-13(2,3)16-17-15-6-4-18(12(23)14-10(6)22)11-9(21)8(20)7(5-19)24-11/h4,7-9,11,19-21H,5H2,1-3H3,(H,15,16)(H,14,22,23)/t7-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.34 g/mol  logS: -0.65554  SlogP: -1.4261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200606  Sterimol/B1: 2.40386  Sterimol/B2: 3.35873  Sterimol/B3: 4.83291
  Sterimol/B4: 8.19873  Sterimol/L: 13.5541 
 
 Surface and Volume Properties
  Accessible surface: 531.361  Positive charged surface: 330.531  Negative charged surface: 200.83  Volume: 295.875
  Hydrophobic surface: 236.703  Hydrophilic surface: 294.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.