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ACROSORGANICS-ZINC00156997

 MMsINC code: MMs00005528
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=C(N)c1[nH+]cccc1[O-]
InChI:   InChI=1/C6H6N2O2/c7-6(10)5-4(9)2-1-3-8-5/h1-3,9H,(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -0.40589  SlogP: -0.2566  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.14901e-07  Sterimol/B1: 2.14964  Sterimol/B2: 2.15436  Sterimol/B3: 3.48952
  Sterimol/B4: 5.13688  Sterimol/L: 9.78421 
 
 Surface and Volume Properties
  Accessible surface: 291.125  Positive charged surface: 171.231  Negative charged surface: 119.894  Volume: 121.5
  Hydrophobic surface: 115.989  Hydrophilic surface: 175.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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.