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NCID-ZINC02038927

 MMsINC code: MMs02378978
Type: Neutral
Formula: C17H26N8O5
SMILES:   O1C(C(O)=O)C(NC(=O)CC(N)CCN(C(N)=N)C)C=CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=3.52287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.446 g/mol  logS: -1.34386  SlogP: -1.92383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398048  Sterimol/B1: 2.22183  Sterimol/B2: 2.85603  Sterimol/B3: 4.59117
  Sterimol/B4: 7.76729  Sterimol/L: 22.1767 
 
 Surface and Volume Properties
  Accessible surface: 703.257  Positive charged surface: 497.553  Negative charged surface: 205.704  Volume: 378.75
  Hydrophobic surface: 284.925  Hydrophilic surface: 418.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.