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PUBCHEM-ZINC05515036

 MMsINC code: MMs03294369
Type: Neutral
Formula: C16H16ClN5O4
SMILES:   Clc1ccccc1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H16ClN5O4/c17-8-3-1-2-4-9(8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.788 g/mol  logS: -3.59641  SlogP: 0.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365612  Sterimol/B1: 2.55854  Sterimol/B2: 3.96926  Sterimol/B3: 3.97819
  Sterimol/B4: 5.85033  Sterimol/L: 17.3054 
 
 Surface and Volume Properties
  Accessible surface: 588.278  Positive charged surface: 373.199  Negative charged surface: 215.079  Volume: 316.125
  Hydrophobic surface: 359.929  Hydrophilic surface: 228.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03294370
PUBCHEM-ZINC05515036