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PUBCHEM-ZINC00005258

 MMsINC code: MMs02626044
Type: Neutral
Formula: C16H15N7O2
SMILES:   o1cccc1-c1nc2n(n1)C(=NC(=N2)NCCc1ccc(O)cc1)N
InChI:   InChI=1/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.343 g/mol  logS: -5.13061  SlogP: 1.23987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246339  Sterimol/B1: 2.91729  Sterimol/B2: 3.61991  Sterimol/B3: 3.62338
  Sterimol/B4: 5.47391  Sterimol/L: 20.9052 
 
 Surface and Volume Properties
  Accessible surface: 601.785  Positive charged surface: 369.3  Negative charged surface: 232.485  Volume: 304
  Hydrophobic surface: 350.626  Hydrophilic surface: 251.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.