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ENAMINE-ZINC04218315

 MMsINC code: MMs01535243
Type: Neutral
Formula: C6H6N2O3
SMILES:   O=C1N(C2CC2)C(=O)NC1=O
InChI:   InChI=1/C6H6N2O3/c9-4-5(10)8(3-1-2-3)6(11)7-4/h3H,1-2H2,(H,7,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.97418  SlogP: -0.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105317  Sterimol/B1: 2.32513  Sterimol/B2: 3.48576  Sterimol/B3: 3.90705
  Sterimol/B4: 3.92932  Sterimol/L: 9.89488 
 
 Surface and Volume Properties
  Accessible surface: 307.229  Positive charged surface: 167.345  Negative charged surface: 139.884  Volume: 128.375
  Hydrophobic surface: 92.6222  Hydrophilic surface: 214.6068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.