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MAYBRIDGE-ZINC04390322

 MMsINC code: MMs02174005
Type: Neutral
Formula: C16H15N5O5
SMILES:   o1cnnc1-c1ccc(OC/C(=N/OC(=O)c2c(noc2C)C)/N)cc1
InChI:   InChI=1/C16H15N5O5/c1-9-14(10(2)25-20-9)16(22)26-21-13(17)7-23-12-5-3-11(4-6-12)15-19-18-8-24-15/h3-6,8H,7H2,1-2H3,(H2,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.326 g/mol  logS: -5.24521  SlogP: 1.84944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686606  Sterimol/B1: 2.03931  Sterimol/B2: 3.32976  Sterimol/B3: 5.67533
  Sterimol/B4: 7.19658  Sterimol/L: 20.1575 
 
 Surface and Volume Properties
  Accessible surface: 631.707  Positive charged surface: 365.278  Negative charged surface: 266.429  Volume: 313.5
  Hydrophobic surface: 388.649  Hydrophilic surface: 243.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.