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ENAMINE-ZINC03285119

 MMsINC code: MMs01350125
Type: Neutral
Formula: C15H13N5O4
SMILES:   O(C)c1cc(C(=O)c2cn(nc2)C=2NC(=O)C(=NN=2)C)c(O)cc1
InChI:   InChI=1/C15H13N5O4/c1-8-14(23)17-15(19-18-8)20-7-9(6-16-20)13(22)11-5-10(24-2)3-4-12(11)21/h3-7,21H,1-2H3,(H,17,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.3 g/mol  logS: -2.88102  SlogP: 0.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480554  Sterimol/B1: 3.64677  Sterimol/B2: 3.65383  Sterimol/B3: 3.7754
  Sterimol/B4: 4.7185  Sterimol/L: 18.4441 
 
 Surface and Volume Properties
  Accessible surface: 553.634  Positive charged surface: 337.454  Negative charged surface: 216.18  Volume: 284.25
  Hydrophobic surface: 316.507  Hydrophilic surface: 237.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.