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NCID-ZINC01729970

 MMsINC code: MMs02353048
Type: Neutral
Formula: C15H25N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N=NN(CCCC)C)C(=O)N(C)C1=O
InChI:   InChI=1/C15H25N5O6/c1-4-5-6-18(2)17-16-9-7-20(15(25)19(3)13(9)24)14-12(23)11(22)10(8-21)26-14/h7,10-12,14,21-23H,4-6,8H2,1-3H3/b17-16+/t10-,11+,12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.394 g/mol  logS: -0.6877  SlogP: -0.7401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447486  Sterimol/B1: 2.32776  Sterimol/B2: 2.37087  Sterimol/B3: 4.39652
  Sterimol/B4: 8.83798  Sterimol/L: 17.26 
 
 Surface and Volume Properties
  Accessible surface: 658.204  Positive charged surface: 515.256  Negative charged surface: 142.948  Volume: 336.875
  Hydrophobic surface: 430.745  Hydrophilic surface: 227.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.