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PUBCHEM-ZINC05888874

 MMsINC code: MMs03430614
Type: Neutral
Formula: C15H16N4O4
SMILES:   o1cc(c2c1nc(nc2N)N)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C15H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)8-6-23-14-11(8)13(16)18-15(17)19-14/h4-6H,1-3H3,(H4,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -5.42985  SlogP: 2.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731191  Sterimol/B1: 2.06978  Sterimol/B2: 2.43006  Sterimol/B3: 4.54581
  Sterimol/B4: 9.2344  Sterimol/L: 15.6994 
 
 Surface and Volume Properties
  Accessible surface: 538.519  Positive charged surface: 415.355  Negative charged surface: 118.263  Volume: 283.625
  Hydrophobic surface: 329.073  Hydrophilic surface: 209.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.