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NCID-ZINC01859107

 MMsINC code: MMs02372968
Type: Neutral
Formula: C8H8N2O4
SMILES:   OC(=O)c1nc(C)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H8N2O4/c1-4-5(2)9-6(8(11)12)3-7(4)10(13)14/h3H,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -1.51315  SlogP: 1.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342601  Sterimol/B1: 2.50819  Sterimol/B2: 2.53018  Sterimol/B3: 4.61652
  Sterimol/B4: 5.3625  Sterimol/L: 10.6431 
 
 Surface and Volume Properties
  Accessible surface: 366.516  Positive charged surface: 182.103  Negative charged surface: 184.413  Volume: 165.25
  Hydrophobic surface: 175.202  Hydrophilic surface: 191.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02372969
NCID-ZINC01859107