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PUBCHEM-ZINC01639414

 MMsINC code: MMs02817331
Type: Neutral
Formula: C11H14N5O3P
SMILES:   P(O)(O)(=O)CC1CC(n2c3ncnc(N)c3nc2)C=C1
InChI:   InChI=1/C11H14N5O3P/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-20(17,18)19/h1-2,5-8H,3-4H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.237352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.239 g/mol  logS: -1.34148  SlogP: -0.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26299  Sterimol/B1: 2.48396  Sterimol/B2: 3.63034  Sterimol/B3: 5.14474
  Sterimol/B4: 6.13243  Sterimol/L: 12.5106 
 
 Surface and Volume Properties
  Accessible surface: 466.565  Positive charged surface: 321.532  Negative charged surface: 145.033  Volume: 247.75
  Hydrophobic surface: 181.379  Hydrophilic surface: 285.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.