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NCID-ZINC05922455

 MMsINC code: MMs02511202
Type: Neutral
Formula: C17H20N4O8
SMILES:   O(C)C1=Nc2ncc(nc2C(=O)N1C)C(OC(=O)C)C(OC(=O)C)COC(=O)C
InChI:   InChI=1/C17H20N4O8/c1-8(22)27-7-12(28-9(2)23)14(29-10(3)24)11-6-18-15-13(19-11)16(25)21(4)17(20-15)26-5/h6,12,14H,7H2,1-5H3/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=72.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.367 g/mol  logS: -1.48325  SlogP: 0.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942669  Sterimol/B1: 3.41281  Sterimol/B2: 3.44544  Sterimol/B3: 5.00945
  Sterimol/B4: 9.02612  Sterimol/L: 17.8623 
 
 Surface and Volume Properties
  Accessible surface: 674.735  Positive charged surface: 471.179  Negative charged surface: 203.556  Volume: 352.75
  Hydrophobic surface: 486.484  Hydrophilic surface: 188.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.