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NCID-ZINC05385126

 MMsINC code: MMs02457109
Type: Neutral
Formula: C18H21N5O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1ncc2C=3N(CCN=3)C=Nc12
InChI:   InChI=1/C18H21N5O7/c1-9(24)27-7-13-14(28-10(2)25)15(29-11(3)26)18(30-13)23-17-12(6-21-23)16-19-4-5-22(16)8-20-17/h6,8,13-15,18H,4-5,7H2,1-3H3/t13-,14-,15+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=98.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.394 g/mol  logS: -2.28546  SlogP: 0.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116458  Sterimol/B1: 2.20345  Sterimol/B2: 4.55113  Sterimol/B3: 4.61545
  Sterimol/B4: 10.1652  Sterimol/L: 16.8529 
 
 Surface and Volume Properties
  Accessible surface: 685.066  Positive charged surface: 476.98  Negative charged surface: 208.087  Volume: 364.125
  Hydrophobic surface: 483.957  Hydrophilic surface: 201.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.