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PUBCHEM-ZINC04468830

 MMsINC code: MMs03123290
Type: Neutral
Formula: C16H17N7O3
SMILES:   O(C)c1cc(ccc1OC)CC1=NN=C(NC1=O)N\N=C\c1nc[nH]c1
InChI:   InChI=1/C16H17N7O3/c1-25-13-4-3-10(6-14(13)26-2)5-12-15(24)20-16(23-21-12)22-19-8-11-7-17-9-18-11/h3-4,6-9H,5H2,1-2H3,(H,17,18)(H2,20,22,23,24)/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.358 g/mol  logS: -3.4677  SlogP: 0.43487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12025  Sterimol/B1: 2.45625  Sterimol/B2: 2.57032  Sterimol/B3: 7.07987
  Sterimol/B4: 9.68353  Sterimol/L: 16.1941 
 
 Surface and Volume Properties
  Accessible surface: 648.347  Positive charged surface: 485.676  Negative charged surface: 162.671  Volume: 320
  Hydrophobic surface: 394.188  Hydrophilic surface: 254.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.