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NCID-ZINC01633680

 MMsINC code: MMs02277871
Type: Neutral
Formula: C16H20N5O5P
SMILES:   P(O)(O)(=O)C(CC(Cn1c2N=C(NC(=O)c2nc1)N)CO)c1ccccc1
InChI:   InChI=1/C16H20N5O5P/c17-16-19-14-13(15(23)20-16)18-9-21(14)7-10(8-22)6-12(27(24,25)26)11-4-2-1-3-5-11/h1-5,9-10,12,22H,6-8H2,(H2,24,25,26)(H3,17,19,20,23)/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.34 g/mol  logS: -2.27501  SlogP: -0.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868383  Sterimol/B1: 2.94681  Sterimol/B2: 3.46978  Sterimol/B3: 5.25603
  Sterimol/B4: 6.20354  Sterimol/L: 16.8399 
 
 Surface and Volume Properties
  Accessible surface: 596.096  Positive charged surface: 383.584  Negative charged surface: 212.512  Volume: 332.25
  Hydrophobic surface: 295.921  Hydrophilic surface: 300.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.