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NCID-ZINC05956012

 MMsINC code: MMs02513312
Type: Neutral
Formula: C13H21N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N=NNCCCC)C(=O)NC1=O
InChI:   InChI=1/C13H21N5O6/c1-2-3-4-14-17-16-7-5-18(13(23)15-11(7)22)12-10(21)9(20)8(6-19)24-12/h5,8-10,12,19-21H,2-4,6H2,1H3,(H,14,16)(H,15,22,23)/t8-,9+,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.34 g/mol  logS: -0.71811  SlogP: -1.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2575  Sterimol/B1: 2.43565  Sterimol/B2: 4.59369  Sterimol/B3: 6.42517
  Sterimol/B4: 6.89378  Sterimol/L: 12.8843 
 
 Surface and Volume Properties
  Accessible surface: 542.973  Positive charged surface: 350.153  Negative charged surface: 192.82  Volume: 295.375
  Hydrophobic surface: 265.747  Hydrophilic surface: 277.226
 
 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.