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NCID-ZINC04809391

 MMsINC code: MMs02409365
Type: Neutral
Formula: C4H9N3O4
SMILES:   O=C(NO)CNCC(=O)NO
InChI:   InChI=1/C4H9N3O4/c8-3(6-10)1-5-2-4(9)7-11/h5,10-11H,1-2H2,(H,6,8)(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.133 g/mol  logS: 0.47862  SlogP: -2.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188153  Sterimol/B1: 2.17225  Sterimol/B2: 2.33033  Sterimol/B3: 2.41612
  Sterimol/B4: 3.83413  Sterimol/L: 13.9019 
 
 Surface and Volume Properties
  Accessible surface: 354.557  Positive charged surface: 230.655  Negative charged surface: 123.902  Volume: 135.25
  Hydrophobic surface: 74.0335  Hydrophilic surface: 280.5235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.