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NCID-ZINC05159236

 MMsINC code: MMs02444928
Type: Neutral
Formula: C15H21N5O9
SMILES:   O1C(CO)C(O)C(O)C1NC=1NC(=O)c2ncn(c2N=1)C1(OC(O)(C1)CO)CO
InChI:   InChI=1/C15H21N5O9/c21-1-6-8(24)9(25)12(28-6)19-13-17-10-7(11(26)18-13)16-5-20(10)14(3-22)2-15(27,4-23)29-14/h5-6,8-9,12,21-25,27H,1-4H2,(H2,17,18,19,26)/t6-,8+,9+,12-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.359 g/mol  logS: -0.55722  SlogP: -4.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18494  Sterimol/B1: 4.29445  Sterimol/B2: 4.98604  Sterimol/B3: 5.07754
  Sterimol/B4: 6.49683  Sterimol/L: 15.0964 
 
 Surface and Volume Properties
  Accessible surface: 628.677  Positive charged surface: 443.98  Negative charged surface: 159.089  Volume: 337.625
  Hydrophobic surface: 241.159  Hydrophilic surface: 387.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.