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NCID-ZINC01693542

 MMsINC code: MMs02325039
Type: Neutral
Formula: C9H9N3O6
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)CO
InChI:   InChI=1/C9H9N3O6/c13-5-7-4-11(9(14)18-7)10-3-6-1-2-8(17-6)12(15)16/h1-3,7,13H,4-5H2/b10-3-/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.186 g/mol  logS: -2.54044  SlogP: 0.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125717  Sterimol/B1: 2.64121  Sterimol/B2: 4.46872  Sterimol/B3: 4.49036
  Sterimol/B4: 5.68208  Sterimol/L: 10.8927 
 
 Surface and Volume Properties
  Accessible surface: 407.297  Positive charged surface: 231.264  Negative charged surface: 176.033  Volume: 202.375
  Hydrophobic surface: 189.661  Hydrophilic surface: 217.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.